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P56817 | BACE1_HUMAN | Beta-secretase 1 (BACE1)

3D structures mapped by conservation among orthologs

[ Domain: "acid protease" // Asp_C_1 ]

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[ Domain: "acid protease" // Asp_N ]

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[ Alpha Fold Model ] (go)


Known binders annotated in ChEMBL

IC50 table Ki table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL3969403 OBDepict N N HN O F H 3 C N S NH 2 O O CH 3 CH 3 IC50 = 0.0002 nM 429.48 CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O Homo sapiens CHEMBL3888079 assay format
CHEMBL3937515 OBDepict CH 3 O N N N H O F H 3 C N S NH 2 O O CH 3 H 3 C IC50 = 0.0009 nM 435.48 COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)cn1 Homo sapiens CHEMBL3888079 assay format
CHEMBL3949213 OBDepict N N N H O F CH 3 N S NH 2 O O IC50 = 0.001 nM 455.52 C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1 Homo sapiens CHEMBL3888079 assay format
CHEMBL3955051 OBDepict NH 2 N CH 3 CH 3 S H 3 C O O F NH O N N F F IC50 = 0.0018 nM 455.46 CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)CS1(=O)=O Homo sapiens CHEMBL3888079 assay format
CHEMBL3936264 OBDepict F O F N N H O F H 3 C N S NH 2 O O IC50 = 0.0057 nM 442.42 C[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)CS(=O)(=O)CC(N)=N1 Homo sapiens CHEMBL3888079 assay format
CHEMBL3958332 OBDepict Cl N HN O F H 3 C N S NH 2 O O IC50 = 0.0061 nM 410.86 C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)CC(N)=N1 Homo sapiens CHEMBL3888079 assay format
CHEMBL3930841 OBDepict N N HN O F H 3 C N S NH 2 O O IC50 = 0.0082 nM 401.42 C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)CC(N)=N1 Homo sapiens CHEMBL3888079 assay format
CHEMBL3982593 OBDepict N N HN O F H 3 C N S NH 2 IC50 = 0.011 nM 369.43 C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CSCC(N)=N1 Homo sapiens CHEMBL3888079 assay format
CHEMBL4088234 OBDepict NH 2 S N H H 3 C CH 3 F N H F F F F IC50 = 0.024 nM 393.43 C[C@@H]1C[C@@](C)(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)N=C(N)S1 Homo sapiens CHEMBL4042704 cell-based format
CHEMBL4212046 OBDepict CH 3 O N HN O S N N O H H 2 N S H CH 3 IC50 = 0.033 nM 419.53 COc1cccc(NC(=O)c2cnc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)s2)n1 Homo sapiens CHEMBL4183116 cell-based format
CHEMBL4217023 OBDepict CH 3 O N H O N S N O H H 2 N S H CH 3 IC50 = 0.034 nM 418.54 COc1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cc1 Homo sapiens CHEMBL4183116 cell-based format
CHEMBL4561849 OBDepict N N CH 3 HN O F CH 3 N H S NH 2 O N H 3 C CH 3 IC50 = 0.09 nM 468.56 Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)c1 Homo sapiens CHEMBL4342620 cell-based format
CHEMBL3680900 OBDepict CH 3 O N N N H O F H 3 C N CH 3 F H 2 N O IC50 = 0.1 nM 429.43 CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OC[C@]3(C)F)c2)cn1 Homo sapiens CHEMBL3705196 cell-based format
CHEMBL4203860 OBDepict CH 3 O HN O S N N O H H 2 N S H CH 3 IC50 = 0.11 nM 418.54 COc1cccc(NC(=O)c2cnc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)s2)c1 Homo sapiens CHEMBL4183116 cell-based format
CHEMBL2177305 OBDepict CH 3 N O H 3 C N NH 2 N H F O N Cl IC50 = 0.15 nM 515.98 CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O Homo sapiens CHEMBL2183078 cell-based format
CHEMBL4564324 OBDepict N N HN O F N O H H 2 N S H F F CH 3 IC50 = 0.157 nM 461.47 CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)N=C(N)SC[C@H]12 Homo sapiens CHEMBL4342603 cell-based format
CHEMBL4577527 OBDepict CH O N N N H O F F CH 3 N H H 2 N S F F IC50 = 0.2 nM 479.46 C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(F)F)C[C@@H]34)c2)cn1 Homo sapiens CHEMBL4343402 single protein format
CHEMBL3394226 OBDepict H 2 N O N O N N F F N F F IC50 = 0.2 nM 471.41 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)C2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL3741617 OBDepict CH 3 O N N N H O F H 3 C N S NH 2 N O N IC50 = 0.2 nM 499.57 CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C[S@@]4(=O)=NCCCCN4C(N)=N3)c2)cn1 Homo sapiens CHEMBL3744130 cell-based format
CHEMBL3394218 OBDepict H 2 N O N O N F F N O IC50 = 0.2 nM 448.43 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=COCCC2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL4437161 OBDepict CH O N N N H O F F CH 3 N H H 2 N S F IC50 = 0.2 nM 461.47 C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(CF)C[C@H]43)c2)cn1 Homo sapiens CHEMBL4343402 single protein format
CHEMBL4588608 OBDepict N N CH 3 HN O F CH 3 N S H 2 N O N CH 3 IC50 = 0.2 nM 482.59 Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS3(=O)=NCCCCC3(C)C(N)=N2)c1 Homo sapiens CHEMBL4342620 cell-based format
CHEMBL3695737 OBDepict F N F O N O N NH 2 H 3 C F N IC50 = 0.2 nM 487.44 CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12 Homo sapiens CHEMBL3705857 single protein format
CHEMBL3394227 OBDepict H 2 N O N O N N F F N H F IC50 = 0.2 nM 453.42 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CC[C@@H](F)C2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL3349234 OBDepict CH 3 N N N H 2 N CH 3 O CH 3 IC50 = 0.2 nM 412.54 CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1 Homo sapiens CHEMBL3267721 cell-based format
CHEMBL3260839 OBDepict F N F O N O N NH 2 H 3 C F N IC50 = 0.2 nM 487.44 CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12 Homo sapiens CHEMBL3267714 single protein format
CHEMBL3394221 OBDepict H 2 N O N O N F F N O IC50 = 0.3 nM 448.43 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCOCC2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL3394220 OBDepict H 2 N O N O N F N F O IC50 = 0.3 nM 448.43 NC1=N[C@@]2(CO1)c1cc(-c3ncccc3F)ccc1Oc1c2cc(C2=CCCOC2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL3394228 OBDepict H 2 N O N O N F O F N N CH 3 IC50 = 0.3 nM 447.4 Cc1cc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)on1 Homo sapiens CHEMBL3396457 single protein format
CHEMBL3394224 OBDepict H 2 N O N O N N F F N O IC50 = 0.3 nM 451.43 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCOCC2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL4472708 OBDepict CH O N N N H O F F CH 3 N H H 2 N S N O CH 3 H 3 C IC50 = 0.3 nM 500.53 C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1 Homo sapiens CHEMBL4343402 single protein format
CHEMBL3394216 OBDepict NH 2 O N O N F F N N F IC50 = 0.3 nM 461.4 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccc(F)nc2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL3695734 OBDepict Cl O N O N H 2 N CH 3 F O IC50 = 0.3 nM 489.93 CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1Oc1c(F)cc(C3=CCOCC3)cc12 Homo sapiens CHEMBL3705857 single protein format
CHEMBL3394211 OBDepict H 2 N O N O N F F N N IC50 = 0.3 nM 443.41 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2cccnc2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL3677271 OBDepict F N F O N N N NH 2 F N IC50 = 0.3 nM 496.45 NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3Oc3c(F)cc(-c4ccnc(F)c4)cc32)c2nccn21 Homo sapiens CHEMBL3705922 single protein format
CHEMBL3260838 OBDepict NH 2 N N H 3 C O O N N IC50 = 0.3 nM 433.47 CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3)ccc1Oc1ccc(-c3cccnc3)cc12 Homo sapiens CHEMBL3267713 cell-based format
CHEMBL3394225 OBDepict H 2 N O N O N N F F N F F IC50 = 0.3 nM 485.44 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)CC2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL4284110 OBDepict CH 3 N O N O H 2 N N O IC50 = 0.31 nM 450.5 CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCOCC4)ncc2O3)c1 Homo sapiens CHEMBL4262563 single protein format
CHEMBL3667414 OBDepict _ C + N N N H O F N N H NH 2 S N N F IC50 = 0.358 nM 492.52 [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)nc1 Homo sapiens CHEMBL3705814 single protein format
CHEMBL2177303 OBDepict CH 3 N N H 2 N N CH 3 F F O CH 3 IC50 = 0.38 nM 494.55 CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1 Homo sapiens CHEMBL2183078 cell-based format
CHEMBL4473955 OBDepict H 2 N S N H O H F F F CH 3 NH O N N N N N IC50 = 0.385 nM 504.5 CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(-n5cncn5)cn4)ccc3F)N=C(N)SC[C@H]12 Homo sapiens CHEMBL4342603 cell-based format
CHEMBL4453037 OBDepict N N HN O F CH 3 N H O H 2 N O H F F IC50 = 0.391 nM 431.37 C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H]2[C@@H]1OCC2(F)F Homo sapiens CHEMBL4342611 cell-based format
CHEMBL3677273 OBDepict H 2 N N N N O F F N O IC50 = 0.4 nM 483.48 NC1=N[C@]2(c3cc(-c4cccnc4F)ccc3Oc3c(F)cc(C4=CCCOC4)cc32)c2nccn21 Homo sapiens CHEMBL3705922 single protein format
CHEMBL3680889 OBDepict N N NH O F CH 3 N H 3 C F H 2 N O IC50 = 0.4 nM 385.37 C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F Homo sapiens CHEMBL3705196 cell-based format
CHEMBL3677275 OBDepict CH 3 F O N N N NH 2 F N IC50 = 0.4 nM 491.5 Cc1ccc(-c2cc(F)c3c(c2)[C@@]2(N=C(N)n4ccnc42)c2cc(-c4cccnc4F)ccc2O3)cc1 Homo sapiens CHEMBL3705922 single protein format
CHEMBL3394217 OBDepict H 2 N O N O N F F N N F IC50 = 0.4 nM 461.4 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL3394213 OBDepict NH 2 O N O N F F N N H 3 C IC50 = 0.4 nM 457.44 Cc1ccc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)cn1 Homo sapiens CHEMBL3396457 single protein format
CHEMBL3680854 OBDepict Cl N HN O F CH 3 N H F NH 2 O IC50 = 0.4 nM 380.78 C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OC[C@@H]1F Homo sapiens CHEMBL3705196 cell-based format
CHEMBL3968517 OBDepict CH 3 O N N N H O O N O NH 2 F N Cl IC50 = 0.4 nM 508.9 CC#CCOc1cnc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(Cl)nc(F)c2O3)cn1 Homo sapiens CHEMBL3888269 single protein format
CHEMBL3970753 OBDepict CH 3 O N N H O O N S NH 2 F N N F IC50 = 0.4 nM 546.56 COc1ccc(C(=O)Nc2ccc3c(c2)C2(CCSC(N)=N2)c2cc(-c4ccnc(F)c4)nc(F)c2O3)nc1 Homo sapiens CHEMBL3888269 single protein format
CHEMBL3394219 OBDepict H 2 N O N O N F O F N IC50 = 0.4 nM 448.43 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCCCO2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL4475533 OBDepict H 3 C N H O S H H 2 N N CH 3 F HN F O N Cl IC50 = 0.4 nM 465.91 CNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cc(F)c1F)N=C(N)S2 Homo sapiens CHEMBL4343402 single protein format
CHEMBL3394212 OBDepict H 2 N O N O N F F N N IC50 = 0.4 nM 443.41 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccncc2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL3354715 OBDepict NH 2 O N O O F F N H 3 C O IC50 = 0.4 nM 465.46 CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1 Homo sapiens CHEMBL3371674 single protein format
CHEMBL4473740 OBDepict Cl N HN O F F H 3 C N H NH 2 S N O H 3 C CH 3 IC50 = 0.4 nM 479.94 CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cc(F)c1F)N=C(N)S2 Homo sapiens CHEMBL4343402 single protein format
CHEMBL4560579 OBDepict CH O N N N H O F F CH 3 N H H 2 N S O H 3 C IC50 = 0.4 nM 473.51 C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1 Homo sapiens CHEMBL4343402 single protein format
CHEMBL4287483 OBDepict CH 3 N O N O H 2 N N N F IC50 = 0.43 nM 463.47 CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(-c4ccnc(F)c4)ncc2O3)c1 Homo sapiens CHEMBL4262563 single protein format
CHEMBL3667412 OBDepict _ C + N N N H O N N H NH 2 S N N F IC50 = 0.45 nM 474.53 [C-]#[N+]c1ccc(C(=O)Nc2cccc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)nc1 Homo sapiens CHEMBL3705814 single protein format
CHEMBL4276834 OBDepict CH 3 N O N O NH 2 N O IC50 = 0.46 nM 450.5 CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCCOC4)ncc2O3)c1 Homo sapiens CHEMBL4262563 single protein format
CHEMBL3667409 OBDepict OH N N N H O N N H NH 2 S N N F IC50 = 0.482 nM 480.53 NC1=N[C@@]2(c3cccc(NC(=O)c4cnc(CO)cn4)c3)CN(c3ncc(F)cn3)C[C@H]2CS1 Homo sapiens CHEMBL3705814 single protein format
CHEMBL4446406 OBDepict CH 3 O N N N H O N N H NH 2 S N N F IC50 = 0.482 nM 480.53 COc1cnc(C(=O)Nc2cccc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1 Homo sapiens CHEMBL4342606 cell-based format
CHEMBL3942915 OBDepict F S O N N Cl CH 3 N H S NH N O O CH 3 Ki = 0.5 nM 455.92 CN1C(=N)N[C@](C)(c2sc(-c3cc(F)cc(-c4nnco4)c3)cc2Cl)CS1(=O)=O Homo sapiens CHEMBL3888913 single protein format
CHEMBL3394041 OBDepict H 2 N O N O N F N O IC50 = 0.5 nM 430.44 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCCOC3)cc12 Homo sapiens CHEMBL3395115 single protein format
CHEMBL2152911 OBDepict H 2 N N O O O F F N H 3 C H 3 C CH 3 IC50 = 0.5 nM 479.53 CC(C)(C)COc1cc(F)c2c(c1)[C@]1(COCCC(N)=N1)c1cc(-c3cccnc3F)ccc1O2 Homo sapiens CHEMBL2154186 single protein format
CHEMBL2152910 OBDepict F N N O N O NH 2 F N IC50 = 0.5 nM 471.47 NC1=N[C@@]2(COCC1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12 Homo sapiens CHEMBL2154186 single protein format
CHEMBL3354710 OBDepict H 2 N O N O O F F N CH 3 CH 3 H 3 C IC50 = 0.5 nM 451.47 CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3c(F)ccnc3F)ccc1O2 Homo sapiens CHEMBL3371674 single protein format
CHEMBL3394051 OBDepict NH 2 O N O N N F N H F IC50 = 0.5 nM 435.43 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@@H](F)C3)cc12 Homo sapiens CHEMBL3395115 single protein format
CHEMBL3667410 OBDepict F N N H O F N N H NH 2 S N N F IC50 = 0.554 nM 485.5 NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1 Homo sapiens CHEMBL3705814 single protein format
CHEMBL3667411 OBDepict OH N N N H O F N N H H 2 N S N N F IC50 = 0.569 nM 498.52 NC1=N[C@@]2(c3cc(NC(=O)c4cnc(CO)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1 Homo sapiens CHEMBL3705814 single protein format
CHEMBL4286331 OBDepict Cl N HN O O N O H 2 N N O IC50 = 0.57 nM 491.94 NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3CCOCC3)cc12 Homo sapiens CHEMBL4262563 single protein format
CHEMBL4290822 OBDepict OH N O N O H 2 N N O IC50 = 0.58 nM 466.5 NC1=N[C@@]2(CO1)c1cc(-c3cncc(C#CCO)c3)ccc1Oc1cnc(C3=CCOCC3)cc12 Homo sapiens CHEMBL4262563 single protein format
CHEMBL4740873 OBDepict N N CH 3 HN O F H 3 C N S NH 2 N O N CH 3 F F F IC50 = 0.59 nM 511.51 CN=[S@@]1(=O)C[C@@](C)(c2cc(NC(=O)c3ncc(C#N)cc3C)ccc2F)N=C(N)N1CC(F)(F)F Homo sapiens CHEMBL4709774 cell-based format
CHEMBL4109073 OBDepict H 2 N N N N O + N F F N O IC50 = 0.6 nM 485.47 NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3Oc3c(F)cc([N+]4=CCOCC4)cc32)c2nccn21 Homo sapiens CHEMBL3705922 single protein format
CHEMBL3394049 OBDepict NH 2 O N O N N F N F F IC50 = 0.6 nM 453.42 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)C3)cc12 Homo sapiens CHEMBL3395115 single protein format
CHEMBL3695751 OBDepict CH 3 N O H 2 N N O N F F N O H 3 C H 3 C IC50 = 0.6 nM 517.54 CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CC(C)(C)OCC2)nc1F Homo sapiens CHEMBL3705857 single protein format
CHEMBL3955960 OBDepict N N NH O O N O NH 2 F N N F IC50 = 0.6 nM 525.48 N#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(-c4ccnc(F)c4)nc(F)c2O3)nc1 Homo sapiens CHEMBL3888269 single protein format
CHEMBL4578357 OBDepict N N CH 3 HN O N F CH 3 N H S NH 2 O N H 3 C CH 3 IC50 = 0.6 nM 469.55 Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)n1 Homo sapiens CHEMBL4342620 cell-based format
CHEMBL3680855 OBDepict Cl N Cl HN O F CH 3 N H F NH 2 O IC50 = 0.6 nM 415.23 C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OC[C@@H]1F Homo sapiens CHEMBL3705196 cell-based format
CHEMBL3968202 OBDepict CH 3 O N O N H 2 N CH 3 Cl F IC50 = 0.6 nM 441.93 COC1CCC2(CC1)Cc1ccc(-c3ccc(F)c(Cl)c3)cc1C21N=C(N)N(C)C1=O Homo sapiens CHEMBL3887678 cell-based format
CHEMBL3959106 OBDepict N N NH O O N O NH 2 F N N F IC50 = 0.6 nM 525.48 N#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(-c4cncc(F)c4)nc(F)c2O3)nc1 Homo sapiens CHEMBL3888269 single protein format
CHEMBL4468455 OBDepict H 2 N S N CH 3 O H 2 N H F HN F O N Cl IC50 = 0.6 nM 451.89 C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(C(N)=O)C[C@H]21 Homo sapiens CHEMBL4343402 single protein format
CHEMBL4217620 OBDepict CH 3 N N N NH 2 H 3 C H O H 3 C IC50 = 0.6 nM 412.54 CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)[C@]2(CC[C@@H](OC)CC2)C3)c1 Homo sapiens CHEMBL4183171 single protein format
CHEMBL3945386 OBDepict F N N F O N O NH 2 N H O N S CH 3 IC50 = 0.6 nM 520.52 Cc1nc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(-c4cncc(F)c4)nc(F)c2O3)cs1 Homo sapiens CHEMBL3888269 single protein format
CHEMBL3949245 OBDepict F N N F O N O H 2 N N H O N N Cl IC50 = 0.6 nM 535.9 NC1=NC2(CCO1)c1cc(NC(=O)c3cnc(Cl)cn3)ccc1Oc1c2cc(-c2cncc(F)c2)nc1F Homo sapiens CHEMBL3888269 single protein format
CHEMBL3667408 OBDepict F N N H O N N H NH 2 S N N F IC50 = 0.61 nM 467.51 NC1=N[C@@]2(c3cccc(NC(=O)c4ccc(F)cn4)c3)CN(c3ncc(F)cn3)C[C@H]2CS1 Homo sapiens CHEMBL3705814 single protein format
CHEMBL4452566 OBDepict H 3 C O N N N H O F N N H NH 2 S N N F IC50 = 0.615 nM 498.52 COc1cnc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1 Homo sapiens CHEMBL4342606 cell-based format
CHEMBL4439134 OBDepict N N HN O F CH 3 N H 2 N O F F IC50 = 0.615 nM 429.4 C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC12CC(F)(F)C2 Homo sapiens CHEMBL4342611 cell-based format
CHEMBL4294221 OBDepict Cl N HN O O N O H 2 N N O IC50 = 0.62 nM 489.92 NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3=CCCOC3)cc12 Homo sapiens CHEMBL4262563 single protein format
CHEMBL4454250 OBDepict CH O N N N H O F F N F H H 2 N S H IC50 = 0.64 nM 447.44 C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)S[C@H]4C[C@H]43)c2)cn1 Homo sapiens CHEMBL4342609 cell-based format
CHEMBL4215837 OBDepict H 2 N S N H O S N H CH 3 N H O N N F F IC50 = 0.64 nM 428.49 C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccn(C(F)F)n3)cs2)CO1 Homo sapiens CHEMBL4183116 cell-based format
CHEMBL1821820 OBDepict O HN H 3 C H H 2 N N CH 3 CH 3 CH 3 CH 3 IC50 = 0.65 nM 403.57 Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCCC(C)(C)C)cc2c1 Homo sapiens CHEMBL1827653 single protein format
CHEMBL3695752 OBDepict CH 3 N O NH 2 N O N F F N O H 3 C CH 3 IC50 = 0.7 nM 517.54 CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCOC(C)(C)C2)nc1F Homo sapiens CHEMBL3705857 single protein format
CHEMBL3394039 OBDepict H 2 N O N O N F N O IC50 = 0.7 nM 430.44 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12 Homo sapiens CHEMBL3395115 single protein format
CHEMBL1821728 OBDepict O HN H 3 C H H NH 2 N O H 3 C H 3 C CH 3 IC50 = 0.7 nM 431.58 Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 Homo sapiens CHEMBL1827653 single protein format
CHEMBL3806322 OBDepict NH 2 N S H 3 C H F CH 3 N H 3 C O NH F O N Cl IC50 = 0.7 nM 491.95 Cc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S1 Homo sapiens CHEMBL3806438 cell-based format
CHEMBL3394210 OBDepict H 2 N O N O N F F N IC50 = 0.7 nM 442.43 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccccc2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL4289763 OBDepict N S NH N H NH N O H 3 C N N CH 3 F Ki = 0.7 nM 461.53 Cc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F Homo sapiens CHEMBL4270026 cell-based format
CHEMBL4293298 OBDepict N S HN N H HN N O N N CH 3 CH 3 O F CH 3 Ki = 0.7 nM 491.55 COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc(C)c1F Homo sapiens CHEMBL4270026 cell-based format
CHEMBL3394223 OBDepict H 2 N O N O N F F N O IC50 = 0.7 nM 450.45 NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2CCOCC2)nc1F Homo sapiens CHEMBL3396457 single protein format
CHEMBL3805852 OBDepict CH 3 O N N HN O F F CH 3 N H 2 N S H CH 3 N H 3 C O IC50 = 0.7 nM 488.52 COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c2)cn1 Homo sapiens CHEMBL3806438 cell-based format