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Q06124 | PTN11_HUMAN | Tyrosine-protein phosphatase non-receptor type 11 (PTPN11)

3D structures mapped by conservation among orthologs

[ Domain: "(Phosphotyrosine protein) phosphatases II" // Y_phosphatase ]

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[ Domain: "SH2" // SH2 ]

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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
CHEMBL4858291 OBDepict H NH 2 H CH 3 O N N N NH 2 S Cl NH 2 IC50 = 0.017 nM 420.97 C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(N)c4Cl)c(N)n3)CC2)[C@@H]1N Homo sapiens CHEMBL4823680 cell-based format
CHEMBL4752245 OBDepict NH 2 N N S N Cl N H H NH 2 O OH N O N IC50 = 1.0 nM 597.14 Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl Homo sapiens CHEMBL4668479 single protein format
CHEMBL4797428 OBDepict Cl Cl N CH 3 N O CH 3 N H NH 2 IC50 = 2.0 nM 469.42 Cc1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O Homo sapiens CHEMBL4679469 cell-based format
CHEMBL4752599 OBDepict NH 2 N N S N Cl N NH 2 H NH 2 N IC50 = 3.0 nM 454.99 Nc1nc(N2CCC3(CC2)Cc2cnccc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl Homo sapiens CHEMBL4668476 single protein format
CHEMBL4741490 OBDepict HO N N N N N H H H H F Cl H NH 2 S N IC50 = 3.0 nM 459.94 N[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2[nH]nc(-c3ccc4ncsc4c3Cl)c2nc1CO Homo sapiens CHEMBL4668468 single protein format
CHEMBL4798989 OBDepict H 3 C N N O Cl Cl N H 3 C N O CH 3 N O H H 2 N H CH 3 IC50 = 3.0 nM 533.46 Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O Homo sapiens CHEMBL4668466 assay format
CHEMBL4581388 OBDepict H NH 2 H CH 3 N N N CH 3 NH 2 O S N F F F IC50 = 4.0 nM 468.55 C[C@H]1C[C@@H](N)C2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)C1 Homo sapiens CHEMBL4414022 cell-based format
CHEMBL4748666 OBDepict F Cl Cl N CH 3 N O CH 3 N H H 2 N IC50 = 4.0 nM 487.41 Cc1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc(C)n(-c2ccc(F)c(Cl)c2Cl)c1=O Homo sapiens CHEMBL4679469 cell-based format
CHEMBL4789817 OBDepict NH 2 N N S N Cl N NH 2 H NH 2 IC50 = 4.0 nM 454.0 Nc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl Homo sapiens CHEMBL4668476 single protein format
CHEMBL4757590 OBDepict Cl Cl N H 3 C N O N H NH 2 IC50 = 5.0 nM 455.39 Cc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)cc(=O)n1-c1cccc(Cl)c1Cl Homo sapiens CHEMBL4679469 cell-based format
CHEMBL4537504 OBDepict NH 2 N S N N O CH 3 N F F F H H 2 N H CH 3 H F IC50 = 5.0 nM 486.54 C[C@@H]1CC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@H](N)[C@H]1F Homo sapiens CHEMBL4414022 cell-based format
CHEMBL4794480 OBDepict Cl Cl N CH 3 N O CH 3 N H NH 2 N IC50 = 5.0 nM 470.4 Cc1c(N2CCC3(CC2)Cc2ncccc2[C@@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O Homo sapiens CHEMBL4679469 cell-based format
CHEMBL4546378 OBDepict H NH 2 H H 3 C O N N N CH 3 NH 2 O S Cl Cl IC50 = 5.0 nM 470.43 C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccc(Cl)c4Cl)c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414022 cell-based format
CHEMBL4782469 OBDepict OH N N N N N H F Cl O H NH 2 H CH 3 IC50 = 5.4 nM 446.91 C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5cccc(Cl)c5F)c4nc3CO)CC2)[C@@H]1N Homo sapiens CHEMBL4714844 single protein format
CHEMBL4475043 OBDepict H NH 2 H CH 3 O N N N N H N Cl Cl IC50 = 6.0 nM 433.34 C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)CC2)[C@@H]1N Homo sapiens CHEMBL4414121 assay format
CHEMBL4750774 OBDepict Cl Cl N CH 3 N O CH 3 N O H NH 2 IC50 = 6.6 nM 471.39 Cc1c(N2CCC3(CC2)Oc2ccccc2[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O Homo sapiens CHEMBL4679469 cell-based format
CHEMBL4740294 OBDepict NH 2 N N S N Cl N H 2 N O H H 2 N IC50 = 7.0 nM 407.93 Nc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1ccnc(N)c1Cl Homo sapiens CHEMBL4701889 assay format
CHEMBL4764184 OBDepict F H 3 C Cl N H 3 C N O CH 3 N H NH 2 IC50 = 7.0 nM 466.99 Cc1c(F)ccc(-n2c(C)nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(C)c2=O)c1Cl Homo sapiens CHEMBL4679469 cell-based format
CHEMBL4762585 OBDepict HO N N N N N H Cl H H 2 N N Cl N F F CH 3 IC50 = 7.0 nM 537.4 Cn1nc2ccc(-c3n[nH]c4nc(N5CCC6(CC5)CC(F)(F)C[C@H]6N)c(CO)nc34)c(Cl)c2c1Cl Homo sapiens CHEMBL4714844 single protein format
CHEMBL4752704 OBDepict NH 2 N N S N Cl N NH 2 H NH 2 N IC50 = 7.0 nM 454.99 Nc1nc(N2CCC3(CC2)Cc2ccncc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl Homo sapiens CHEMBL4668476 single protein format
CHEMBL4759997 OBDepict HO N N N N N H Cl O H H 2 N N Cl N H H 3 C CH 3 IC50 = 7.1 nM 517.42 C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccc6nn(C)c(Cl)c6c5Cl)c4nc3CO)CC2)[C@@H]1N Homo sapiens CHEMBL4714844 single protein format
CHEMBL4788960 OBDepict HO N N N N N H Cl H H 2 N N Cl N H F CH 3 IC50 = 7.1 nM 519.41 Cn1nc2ccc(-c3n[nH]c4nc(N5CCC6(CC5)C[C@H](F)C[C@H]6N)c(CO)nc34)c(Cl)c2c1Cl Homo sapiens CHEMBL4714844 single protein format
CHEMBL4452417 OBDepict H N N N N N O CH 3 N O H H 2 N H CH 3 IC50 = 8.0 nM 395.47 C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccncc5)c4c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414121 assay format
CHEMBL4761760 OBDepict NH 2 N N S N Cl N NH 2 H H 2 N IC50 = 8.0 nM 454.0 Nc1nc(N2CCC3(CC2)c2ccccc2C[C@H]3N)cnc1Sc1ccnc(N)c1Cl Homo sapiens CHEMBL4668476 single protein format
CHEMBL4792498 OBDepict NH 2 N N N H 2 N S Cl N H 2 N IC50 = 8.3 nM 417.97 Nc1nc(N2CCC3(CC2)CC2CC2C3N)cnc1Sc1ccnc(N)c1Cl Homo sapiens CHEMBL4668476 single protein format
CHEMBL4800137 OBDepict NH 2 N N S N Cl Cl H NH 2 IC50 = 10.0 nM 424.4 Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(Cl)c1Cl Homo sapiens CHEMBL4668479 single protein format
CHEMBL4578698 OBDepict H 2 N N S N N O CH 3 Cl N O H NH 2 H CH 3 IC50 = 10.0 nM 477.03 C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4ccnc(C5CC5)c4Cl)c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414022 cell-based format
CHEMBL4763213 OBDepict NH 2 N Cl S N N N H H 2 N IC50 = 10.0 nM 390.94 Nc1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)cn2)c1Cl Homo sapiens CHEMBL4701889 assay format
CHEMBL4752044 OBDepict HO N N N N N H Cl N O H H 2 N N H CH 3 O CH 3 IC50 = 11.0 nM 510.99 COc1cnc2ccc(-c3n[nH]c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)nc34)c(Cl)c2n1 Homo sapiens CHEMBL4714844 single protein format
CHEMBL4777771 OBDepict HO N N N N N H Cl H H 2 N N N F F CH 3 IC50 = 11.0 nM 502.96 Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5CCC6(CC5)CC(F)(F)C[C@H]6N)c(CO)nc34)ccc2n1 Homo sapiens CHEMBL4714844 single protein format
CHEMBL4650521 OBDepict H NH 2 H CH 3 O N N N NH 2 S Cl N NH 2 IC50 = 11.0 nM 421.96 C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N Homo sapiens CHEMBL4701889 assay format
CHEMBL4755819 OBDepict NH 2 N N S N N F F F H NH 2 IC50 = 12.0 nM 424.5 Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F Homo sapiens CHEMBL4701889 assay format
CHEMBL4747789 OBDepict NH 2 N N S N Cl N NH 2 H NH 2 IC50 = 14.0 nM 405.96 Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1ccnc(N)c1Cl Homo sapiens CHEMBL4701889 assay format
CHEMBL4743002 OBDepict H NH 2 H CH 3 O N N N NH 2 S Cl N NH 2 IC50 = 17.0 nM 421.96 C[C@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N Homo sapiens CHEMBL4701889 assay format
CHEMBL4789106 OBDepict NH 2 H 3 C N N N NH 2 S Cl Cl IC50 = 17.0 nM 398.36 CC1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1 Homo sapiens CHEMBL4701889 assay format
CHEMBL4762331 OBDepict Cl Cl N N N H N CH 3 NH 2 IC50 = 17.9 nM 376.29 CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)n[nH]c3c2)CC1 Homo sapiens CHEMBL4668464 assay format
CHEMBL4476848 OBDepict H NH 2 H H 3 C O N N N CH 3 NH 2 O S N F F F IC50 = 18.0 nM 470.52 C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414022 cell-based format
CHEMBL4795635 OBDepict NH 2 H 3 C N N N NH 2 S Cl H 2 N IC50 = 22.0 nM 378.93 CC1(CN)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1 Homo sapiens CHEMBL4701889 assay format
CHEMBL4757856 OBDepict OH N N N N S CH 3 NH 2 Cl Cl IC50 = 22.3 nM 412.35 CC1(N)CCN(c2nc3sc(-c4cccc(Cl)c4Cl)nn3c2CO)CC1 Homo sapiens CHEMBL4668464 assay format
CHEMBL4784611 OBDepict NH 2 H 3 C N N N NH 2 S Cl N H 2 N IC50 = 23.0 nM 379.92 CC1(CN)CCN(c2cnc(Sc3ccnc(N)c3Cl)c(N)n2)CC1 Homo sapiens CHEMBL4701889 assay format
CHEMBL4570587 OBDepict NH 2 N Cl S N N H N O N H 3 C N O H H 2 N H H 3 C IC50 = 27.0 nM 476.99 C[C@@H]1OCC2(CCN(c3nc4[nH]nc(Sc5ccnc(N)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414121 assay format
CHEMBL4461938 OBDepict Cl N Cl N N H N O N CH 3 N O H NH 2 H H 3 C IC50 = 28.0 nM 464.36 C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(Cl)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414121 assay format
CHEMBL4455446 OBDepict Cl Cl N N H N O N CH 3 N O H NH 2 H H 3 C IC50 = 28.0 nM 463.37 C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5cccc(Cl)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414121 assay format
CHEMBL4442335 OBDepict NH 2 N S N N O H 3 C Cl N CH 3 O H NH 2 H H 3 C IC50 = 28.0 nM 451.0 Cc1nccc(Sc2c(N)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c2=O)c1Cl Homo sapiens CHEMBL4414022 cell-based format
CHEMBL4750422 OBDepict NH 2 H 3 C N N N NH 2 S N F F F IC50 = 29.0 nM 398.46 CC1(CN)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1 Homo sapiens CHEMBL4701889 assay format
CHEMBL4762625 OBDepict NH 2 N N S N Cl Cl CH 3 NH 2 IC50 = 29.0 nM 384.34 CC1(N)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1 Homo sapiens CHEMBL4701889 assay format
CHEMBL4752026 OBDepict HO N N N CH 3 Cl Cl O H H 2 N H H 3 C IC50 = 31.0 nM 437.37 Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl Homo sapiens CHEMBL4668470 cell-based format
CHEMBL4750435 OBDepict H 3 C O N N O O O OH IC50 = 31.0 nM 488.5 COc1ccc(-n2cc(-c3ccc4ccc(=O)oc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1 Homo sapiens CHEMBL4712039 single protein format
CHEMBL4447768 OBDepict H NH 2 H CH 3 O N N N H O S N F F F IC50 = 31.0 nM 441.48 C[C@@H]1OCC2(CCN(c3ncc(Sc4cccnc4C(F)(F)F)c(=O)[nH]3)CC2)[C@@H]1N Homo sapiens CHEMBL4414023 assay format
CHEMBL4437876 OBDepict Cl Cl N N H N O N CH 3 N H H 2 N IC50 = 31.0 nM 447.37 Cn1c(N2CCC3(CCC[C@H]3N)CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O Homo sapiens CHEMBL4414121 assay format
CHEMBL4539178 OBDepict NH 2 N Cl N N H N O N CH 3 N O H NH 2 H H 3 C IC50 = 32.0 nM 444.93 C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(N)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414121 assay format
CHEMBL4539145 OBDepict H 2 N H 3 C N N N CH 3 N O H N Cl Cl IC50 = 34.0 nM 421.33 Cn1c(N2CCC(C)(CN)CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O Homo sapiens CHEMBL4414121 assay format
CHEMBL4746963 OBDepict H 3 C N N N Cl N Cl H NH 2 IC50 = 34.0 nM 430.38 Cc1nc(N2CCC3(CCC[C@H]3N)CC2)c2cncn2c1-c1cccc(Cl)c1Cl Homo sapiens CHEMBL4668478 single protein format
CHEMBL4439006 OBDepict Cl N N H N N H N O N CH 3 N O H NH 2 H CH 3 IC50 = 36.0 nM 484.99 C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(NC6CC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414121 assay format
CHEMBL4471006 OBDepict NH 2 N H 3 C N N H N O N CH 3 N O H NH 2 H H 3 C IC50 = 37.0 nM 424.51 Cc1nc(N)ccc1-c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c(=O)c12 Homo sapiens CHEMBL4414121 assay format
CHEMBL4740286 OBDepict OH N N S HO Cl Cl H H 2 N IC50 = 37.0 nM 454.42 N[C@@H]1CCCC12CCN(c1cc(O)c(Sc3cccc(Cl)c3Cl)nc1CO)CC2 Homo sapiens CHEMBL4668478 single protein format
CHEMBL4475081 OBDepict H NH 2 H CH 3 O N N N N H Cl Cl IC50 = 39.0 nM 432.36 C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)c[nH]c4n3)CC2)[C@@H]1N Homo sapiens CHEMBL4414121 assay format
CHEMBL4533113 OBDepict NH 2 H 3 C N N N CH 3 NH 2 O S Cl Cl IC50 = 49.0 nM 428.39 Cn1c(N2CCC(C)(CN)CC2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O Homo sapiens CHEMBL4414022 cell-based format
CHEMBL4754634 OBDepict NH 2 H 3 C N N O N H S Cl Cl IC50 < 50.0 nM 399.35 CC1(CN)CCN(c2ncc(Sc3cccc(Cl)c3Cl)[nH]c2=O)CC1 Homo sapiens CHEMBL4668467 single protein format
CHEMBL4459445 OBDepict Cl Cl N N H N O N CH 3 N O H H 2 N IC50 = 50.0 nM 449.34 Cn1c(N2CCC3(CC2)COC[C@H]3N)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O Homo sapiens CHEMBL4414121 assay format
CHEMBL4436233 OBDepict CH 3 N H N Cl N N H N O N CH 3 N O H NH 2 H H 3 C IC50 = 55.0 nM 458.95 CNc1nccc(-c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c23)c1Cl Homo sapiens CHEMBL4414121 assay format
CHEMBL1765357 OBDepict O N N N N H + N S O _ O O O OH IC50 = 60.0 nM 465.45 O=C1/C(=NNc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 Homo sapiens CHEMBL4712039 single protein format
CHEMBL4060033 OBDepict NH 2 N N N Cl Cl H 3 C H 2 N IC50 = 60.0 nM 352.27 CC1(N)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 Homo sapiens CHEMBL4032894 assay format
CHEMBL4763014 OBDepict CH 3 O N N O OH N N O IC50 = 65.0 nM 462.47 COc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)c3cc(-c4ccc5nonc5c4)cnc32)cc1 Homo sapiens CHEMBL4712039 single protein format
CHEMBL4756767 OBDepict NH 2 N N S N N F F F H 3 C H 2 N IC50 = 67.0 nM 384.43 CC1(N)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1 Homo sapiens CHEMBL4701889 assay format
CHEMBL4752507 OBDepict NH 2 N N N Cl Cl H H 2 N IC50 = 70.0 nM 392.33 Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1-c1cccc(Cl)c1Cl Homo sapiens CHEMBL4668479 single protein format
CHEMBL4746224 OBDepict NH 2 N N S N Cl CH 3 NH 2 IC50 = 70.0 nM 349.89 CC1(N)CCN(c2cnc(Sc3ccccc3Cl)c(N)n2)CC1 Homo sapiens CHEMBL4668479 single protein format
CHEMBL4762771 OBDepict O N N N N H + N + N O _ O S O _ O O O OH IC50 = 70.0 nM 510.44 O=C1/C(=NNc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1 Homo sapiens CHEMBL4668491 assay format
CHEMBL4781443 OBDepict CH 3 O N N N N O HN S O O H 3 C IC50 = 75.0 nM 511.56 COc1ccc(-n2cc(-c3ccc4nonc4c3)c3cc(-c4ccc(NS(C)(=O)=O)cc4)cnc32)cc1 Homo sapiens CHEMBL4712039 single protein format
CHEMBL4754023 OBDepict NH 2 CH 3 N N N H 2 N Cl Cl IC50 = 76.0 nM 366.3 CC1(CN)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 Homo sapiens CHEMBL4701889 assay format
CHEMBL4635178 OBDepict NH 2 N N S N Cl NH 2 CH 3 NH 2 IC50 = 76.2 nM 364.91 CC1(N)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1 Homo sapiens CHEMBL4618214 single protein format
CHEMBL4531137 OBDepict H NH 2 H CH 3 O N N N CH 3 O S N F F F IC50 = 96.0 nM 455.51 C[C@@H]1OCC2(CCN(c3ncc(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414022 cell-based format
CHEMBL559337 OBDepict OH O OH O OH HO IC50 = 97.0 nM 248.19 O=C(O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1 Homo sapiens CHEMBL4343974 assay format
CHEMBL4634350 OBDepict CH 3 N H O Cl S N NH 2 N N H 3 C H 2 N IC50 = 98.7 nM 406.94 CC(=O)Nc1cccc(Sc2ncc(N3CCC(C)(N)CC3)nc2N)c1Cl Homo sapiens CHEMBL4618214 single protein format
CHEMBL4745519 OBDepict Cl S N N N N N O H H 2 N H H 3 C IC50 = 100.0 nM 511.1 C[C@@H]1OCC2(CCC(c3cnc4nc(Sc5ccnc(N6CCCC6)c5Cl)ccc4n3)CC2)[C@@H]1N Homo sapiens CHEMBL4668465 assay format
CHEMBL4440701 OBDepict NH 2 N N N O CH 3 Cl Cl CH 3 NH 2 IC50 = 105.0 nM 382.3 Cn1c(N2CCC(C)(N)CC2)nc(N)c(-c2cccc(Cl)c2Cl)c1=O Homo sapiens CHEMBL4414023 assay format
CHEMBL4742016 OBDepict CH 3 O N N F F F O HO IC50 = 120.0 nM 488.47 COc1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1 Homo sapiens CHEMBL4712039 single protein format
CHEMBL4755222 OBDepict CH 3 O N N + N O _ O O HO IC50 = 130.0 nM 465.47 COc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1 Homo sapiens CHEMBL4712039 single protein format
CHEMBL4741433 OBDepict OH O N N N N O IC50 = 140.0 nM 432.44 O=C(O)c1ccc(-c2cnc3c(c2)c(-c2ccc4nonc4c2)cn3-c2ccccc2)cc1 Homo sapiens CHEMBL4712039 single protein format
CHEMBL1556914 OBDepict CH 3 O O OH O OH HO IC50 = 161.0 nM 262.22 COC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1 Homo sapiens CHEMBL4343974 assay format
CHEMBL4778151 OBDepict NH 2 N N S N N F F F H NH 2 IC50 = 166.0 nM 424.5 Nc1nc(N2CCC3(CCC[C@@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F Homo sapiens CHEMBL4701889 assay format
CHEMBL4468062 OBDepict H NH 2 H CH 3 O N N CH 3 O S N F F F IC50 = 177.0 nM 454.52 C[C@@H]1OCC2(CCN(c3ccc(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414023 assay format
CHEMBL4075516 OBDepict H 3 C HO O OH OH IC50 = 180.0 nM 276.33 CCC/C=C/C=C/CCc1cc(O)cc(O)c1C(=O)O Homo sapiens CHEMBL4056271 single protein format
CHEMBL4523033 OBDepict NH 2 H 3 C N N N H O S N F F F IC50 = 181.0 nM 399.44 CC1(CN)CCN(c2ncc(Sc3cccnc3C(F)(F)F)c(=O)[nH]2)CC1 Homo sapiens CHEMBL4414023 assay format
CHEMBL4747136 OBDepict H 3 C O N N N N O O OH IC50 = 240.0 nM 462.47 COc1ccc(-n2cc(-c3ccc4nonc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1 Homo sapiens CHEMBL4712039 single protein format
CHEMBL4445214 OBDepict NH 2 N N N Cl Cl H 3 C H 2 N IC50 = 260.0 nM 352.27 CC1(N)CCN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 Homo sapiens CHEMBL4431936 cell-based format
CHEMBL4467577 OBDepict OH O OH O F OH HO IC50 = 277.0 nM 266.18 O=C(O)c1cc(O)c(=O)c2c(O)c(O)c(F)cc2c1 Homo sapiens CHEMBL4343974 assay format
CHEMBL501993 OBDepict OH N N N S O O _ O S O O _ O + Na + Na IC50 = 300.0 nM 503.43 O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+] Homo sapiens CHEMBL996083 single protein format
CHEMBL472004 OBDepict OH N N N S O O HO S O O OH IC50 = 318.0 nM 459.46 O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 Homo sapiens CHEMBL977277 single protein format
CHEMBL3692124 OBDepict OH O O S N N OH S N O O OH IC50 = 318.0 nM 459.46 O=S(=O)(O)c1cc(/N=Nc2ccc3cc(SOOO)ccc3c2)c(O)c2ncccc12 Homo sapiens CHEMBL3705756 single protein format
CHEMBL4450282 OBDepict Cl N N H N N H N O N H 3 C N O H H 2 N H H 3 C IC50 = 350.0 nM 499.02 C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(NC6CCC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414121 assay format
CHEMBL4783825 OBDepict CH 3 O N N N O HO IC50 = 390.0 nM 445.48 COc1ccc(-n2cc(-c3ccc(C#N)cc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1 Homo sapiens CHEMBL4712039 single protein format
CHEMBL4784105 OBDepict H 3 C N N O N N H + N O _ O S O O OH IC50 = 410.0 nM 479.47 Cc1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1 Homo sapiens CHEMBL4668491 assay format
CHEMBL4749307 OBDepict H 3 C O N N N N O O OH IC50 = 410.0 nM 462.47 COc1ccc(-n2cc(-c3ccc4nonc4c3)c3cc(-c4cccc(C(=O)O)c4)cnc32)cc1 Homo sapiens CHEMBL4712039 single protein format
CHEMBL4795725 OBDepict CH 3 O N N + N O _ O O HO IC50 = 410.0 nM 465.47 COc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)c3cc(-c4cccc(C(=O)O)c4)cnc32)cc1 Homo sapiens CHEMBL4712039 single protein format
CHEMBL4546245 OBDepict H NH 2 H H 3 C O N N CH 3 NH 2 O S N F F F IC50 = 429.0 nM 469.53 C[C@@H]1OCC2(CCN(c3cc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N Homo sapiens CHEMBL4414023 assay format
CHEMBL459711 OBDepict OH O Cl OH CH 3 H 3 C CH 3 IC50 = 450.0 nM 354.83 CC(C)(C)C#Cc1cc(-c2ccc(/C=C/C(=O)O)cc2Cl)ccc1O Homo sapiens CHEMBL968063 cell-based format
CHEMBL4780471 OBDepict CH 3 O N N O N N H + N O _ O S O O OH IC50 = 500.0 nM 495.47 COc1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1 Homo sapiens CHEMBL4668491 assay format
CHEMBL3609373 OBDepict O N H S O O OH N H O NH O I Ki = 510.0 nM 579.37 O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1 Homo sapiens CHEMBL3611569 single protein format
CHEMBL2396718 OBDepict CH 3 N H O O O OH O OH Cl IC50 = 560.0 nM 503.94 CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1 Homo sapiens CHEMBL2401200 single protein format