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P41229 | KDM5C_HUMAN | Lysine-specific demethylase 5C (KDM5C)

3D structures mapped by conservation among orthologs

[ Domain: "tri-helical" // ARID ]

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[ Domain: "Double-stranded beta-helix" // JmjC ]

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[ Domain: "LIM domain-like" // zf-C5HC2 ]

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[ Alpha Fold Model ] (go)


Known binders annotated in ChEMBL

IC50 table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL4536443 OBDepict CH 3 N CH 3 N H CH 3 CH 3 O N N N IC50 = 5.84 nM 405.55 CCCCCCN(C)Cc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1 Homo sapiens CHEMBL4424785 cell-based format
CHEMBL4542928 OBDepict H 3 C N CH 3 N H CH 3 CH 3 O N N N IC50 = 6.24 nM 419.57 CCCCCCN(C)CCc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1 Homo sapiens CHEMBL4424785 cell-based format
CHEMBL3774692 OBDepict NH 2 S N N O OH IC50 = 12.0 nM 221.24 Nc1nc(-c2cc(C(=O)O)ccn2)cs1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4438830 OBDepict CH 3 N H 3 C N N N N N N O H IC50 = 14.0 nM 471.61 CN(C)CCc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4454253 OBDepict N N N N H O CH 3 CH 3 IC50 = 14.0 nM 278.31 CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O Homo sapiens CHEMBL4427932 single protein format
CHEMBL3775040 OBDepict F N N N N N N O H IC50 = 21.0 nM 432.5 O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(F)cc5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775451 OBDepict O N H N N N N N O O IC50 = 21.0 nM 458.52 O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc6c(c5)OCO6)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775516 OBDepict O N H N N N N N F F F IC50 = 22.0 nM 482.51 O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(C(F)(F)F)cc5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775899 OBDepict Cl N N N N N N O H IC50 = 23.0 nM 448.96 O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)cc5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3774940 OBDepict Cl Cl N N N N N N O H IC50 = 23.0 nM 483.4 O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)c(Cl)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775814 OBDepict N N N N N N N O H IC50 = 24.0 nM 425.5 N#Cc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4782583 OBDepict CH 3 O N N N H O N H 3 C H 3 C O IC50 = 24.8 nM 434.54 COc1ccc(-n2cc(C(=O)NCC(C)(C)N3CCOCC3)c(-c3ccccc3)n2)cc1 Homo sapiens CHEMBL4685885 single protein format
CHEMBL3108956 OBDepict CH 3 O O N N O OH IC50 = 30.0 nM 258.23 COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1 Homo sapiens CHEMBL3112252 single protein format
CHEMBL3775362 OBDepict _ O O N N H O + Li IC50 = 30.0 nM 238.17 O=C([O-])c1ccnc(CNCc2ccco2)c1.[Li+] Homo sapiens CHEMBL3778979 single protein format
CHEMBL4592908 OBDepict O N H N N N N N N IC50 = 30.0 nM 483.62 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CN6CCCC6)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3774665 OBDepict O N H N N N N N S O O CH 3 IC50 = 32.0 nM 478.58 CS(=O)(=O)c1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775545 OBDepict H 3 C O N N N N N N O H IC50 = 34.0 nM 430.51 COc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4440395 OBDepict O N H N N N N N N O IC50 = 35.0 nM 513.65 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CCN6CCOCC6)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4516101 OBDepict H N N O N N N N N F F F IC50 = 38.0 nM 551.62 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CN6CCCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3774392 OBDepict O N H N N N N N IC50 = 41.0 nM 414.51 O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccccc5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775465 OBDepict H 3 C O N N N N N N O H IC50 = 41.0 nM 444.54 COc1cccc(CC2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775668 OBDepict O N H N N N N N S IC50 = 46.0 nM 406.52 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccs5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4585876 OBDepict H 3 C N H 3 C N N N N N N O H IC50 = 48.0 nM 471.61 CN(C)CCc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3775277 OBDepict O N H N N N N N N IC50 = 50.0 nM 401.47 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccncc5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775956 OBDepict O N H N N N N N N IC50 = 50.0 nM 415.5 O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5cccnc5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775894 OBDepict Cl Cl N N N N N N O H IC50 = 51.0 nM 469.38 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(Cl)cc(Cl)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775953 OBDepict F N N N N N N O H IC50 = 52.0 nM 418.48 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(F)cc5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4466130 OBDepict O N H N N N N N N O IC50 = 53.0 nM 513.65 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(CCN6CCOCC6)cc5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4558689 OBDepict O N H N N N N N N N IC50 = 54.0 nM 478.56 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6cncnc6)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3775121 OBDepict F F N N N N N N O H IC50 = 54.0 nM 436.47 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(F)cc5F)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4088737 OBDepict O NH H N O N H N CH 3 CH 3 IC50 = 55.0 nM 290.37 CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)[nH]n1 Homo sapiens CHEMBL4035860 cell-based format
CHEMBL3775130 OBDepict O N H N N N N N N N O IC50 = 57.0 nM 446.52 O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5noc(C6CC6)n5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4567766 OBDepict O N H N N N N N N IC50 = 59.0 nM 477.57 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6cccnc6)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3775095 OBDepict _ O O N NH + Li IC50 = 60.0 nM 248.21 O=C([O-])c1ccnc(CNCc2ccccc2)c1.[Li+] Homo sapiens CHEMBL3778979 single protein format
CHEMBL4520178 OBDepict O N H N N N N N CH 3 H 3 C CH 3 IC50 = 63.0 nM 456.59 CC(C)(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3774922 OBDepict N N H 3 C N N N N N O H IC50 = 64.0 nM 399.46 CN(CCCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(C#N)cc1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3774537 OBDepict Cl N N N N N N O H IC50 = 65.0 nM 434.93 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(Cl)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3785583 OBDepict N N N N H O N N CH 3 CH 3 CH 3 CH 3 CH 3 IC50 = 65.5 nM 324.39 CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O Homo sapiens CHEMBL4427163 single protein format
CHEMBL3775977 OBDepict Cl N N N N N N O H IC50 = 67.0 nM 434.93 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(Cl)cc5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775548 OBDepict O N H N N N N N F F F IC50 = 70.0 nM 468.48 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(C(F)(F)F)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775135 OBDepict N N H 3 C N N N N N O H IC50 = 76.0 nM 385.43 CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(C#N)cc1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3774747 OBDepict H 3 C N N N F N N N O H IC50 = 78.0 nM 378.41 CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(F)cc1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4561958 OBDepict O N H N N N N N N IC50 = 79.0 nM 477.57 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6ccccn6)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3775145 OBDepict H 3 C N Cl N N Cl N N N O H IC50 = 80.0 nM 429.31 CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(Cl)c(Cl)c1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4560811 OBDepict CH 3 N N N N N N O H IC50 = 81.0 nM 324.39 CCN1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4538741 OBDepict CH 3 O N N N N N N O H IC50 = 86.0 nM 430.51 COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4553540 OBDepict H N N O N N N N F F F N O IC50 = 96.0 nM 581.64 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CCN6CCOCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4447515 OBDepict F N N N N N N O H IC50 = 96.0 nM 418.48 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(F)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4590283 OBDepict O N H N N N N N N IC50 = 108.0 nM 477.57 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6ccncc6)cc5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4549505 OBDepict O N H N N N N N N O IC50 = 113.0 nM 499.62 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CN6CCOCC6)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3775823 OBDepict Cl N N N N N N O H IC50 = 119.0 nM 434.93 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccccc5Cl)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775933 OBDepict HO O N N S IC50 = 122.0 nM 206.23 O=C(O)c1ccnc(-c2cscn2)c1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4449500 OBDepict O N H N N N N N IC50 = 123.0 nM 426.52 O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3774456 OBDepict F F N N N N N N O H IC50 = 126.0 nM 436.47 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(F)cc(F)c5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4529932 OBDepict O N H N N N N N IC50 = 132.0 nM 364.45 O=c1[nH]cnc2c(-n3cc(C4CCN(C5CCCC5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3774701 OBDepict CH 3 N N N S O O H 3 C N N N O H IC50 = 136.0 nM 438.51 CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(S(C)(=O)=O)cc1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3774457 OBDepict O N H N N N N N IC50 = 142.0 nM 400.49 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccccc5)CC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3774710 OBDepict O N H N N N N N IC50 = 150.0 nM 310.36 O=c1[nH]cnc2c(-n3cc(CCN4CCCC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4476629 OBDepict CH 3 H 3 C N N N N N N O H IC50 = 156.0 nM 442.57 CC(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4483780 OBDepict CH 3 N N N N N N O H IC50 = 163.0 nM 310.36 CN1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4560583 OBDepict N OH O N H N IC50 = 170.0 nM 187.16 N#Cc1c(O)c2ccncc2[nH]c1=O Homo sapiens CHEMBL4432255 single protein format
CHEMBL3108958 OBDepict OH O F F F O N H N N H O OH H H 2 N IC50 = 190.0 nM 488.42 N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccnc(-c3cc(C(=O)O)ccn3)c2)cc1.O=C(O)C(F)(F)F Homo sapiens CHEMBL3112252 single protein format
CHEMBL4525269 OBDepict O N H N N N N N IC50 = 202.0 nM 364.45 O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4473678 OBDepict CH 3 H 3 C O N N N N N N O H IC50 = 213.0 nM 472.59 CC(C)COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4435185 OBDepict H 3 C CH 3 N N N N N N O H IC50 = 214.0 nM 454.58 Cc1ccc(C)c2c1CCC21CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4559561 OBDepict O N H N N N N N N IC50 = 246.0 nM 477.57 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6cccnc6)cc5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3787547 OBDepict CH 3 N H 3 C N H N O IC50 < 250.0 nM 263.38 CCN(CC)CCCCNCc1cc(C=O)ccn1 Homo sapiens CHEMBL3789213 cell-based format
CHEMBL3786409 OBDepict H 3 C N O NH N H 3 C CH 3 N N H O F F F IC50 = 250.0 nM 389.42 CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1 Homo sapiens CHEMBL3789213 cell-based format
CHEMBL4522584 OBDepict O N N N N N N N O H IC50 = 313.0 nM 483.58 O=C1CCCN1c1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3774798 OBDepict NH 2 S N N N N O H IC50 = 331.0 nM 245.27 Nc1nc(-c2nccc3c(=O)[nH]cnc23)cs1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775454 OBDepict CH 3 N H 3 C N N N N N O H IC50 = 340.0 nM 284.32 CN(C)CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775500 OBDepict O N H N N N N N IC50 = 342.0 nM 324.39 O=c1[nH]cnc2c(-n3cc(CCN4CCCCC4)cn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4483792 OBDepict CH 3 N N N N N N N N O H IC50 = 377.0 nM 390.45 Cn1cc(CN2CCC(c3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cn1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3775615 OBDepict O N H N N NH IC50 = 440.0 nM 266.3 O=c1[nH]cnc2c(CNCc3ccccc3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4464471 OBDepict O N H N N N N N O IC50 = 470.0 nM 428.5 O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CC4)OCc4ccccc45)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL2164246 OBDepict NH 2 NH O O OH IC50 = 480.0 nM 132.12 NNC(=O)CCC(=O)O Homo sapiens CHEMBL2167518 cell-based format
CHEMBL4438034 OBDepict O N H N N N N N N N IC50 = 549.0 nM 478.56 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6cncnc6)cc5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4455283 OBDepict CH 3 N CH 3 N N N N N O H IC50 = 566.0 nM 338.42 CC(C)N1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4532069 OBDepict O N H N N N N N IC50 = 571.0 nM 350.43 O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CC5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3774765 OBDepict O N H N N N H O IC50 = 730.0 nM 256.26 O=c1[nH]cnc2c(CNCc3ccco3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL3775636 OBDepict O N H N N N S IC50 = 830.0 nM 230.25 O=c1[nH]cnc2c(-c3cscn3)nccc12 Homo sapiens CHEMBL3778979 single protein format
CHEMBL4445652 OBDepict H 3 C CH 3 N N N N N N O H IC50 = 856.0 nM 352.44 CC(C)CN1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 Homo sapiens CHEMBL4353691 single protein format
CHEMBL4572027 OBDepict O N H N N N N N N IC50 = 896.0 nM 477.57 O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6ccccn6)cc5)CC4)cn3)nccc12 Homo sapiens CHEMBL4353691 single protein format
CHEMBL3787669 OBDepict CH 3 N O HN N CH 3 CH 3 N O OH IC50 = 1000.0 nM 308.38 CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1 Homo sapiens CHEMBL3789448 cell-based format
CHEMBL3787193 OBDepict H 3 C N O N H N CH 3 CH 3 N O O H 3 C IC50 < 1000.0 nM 322.41 CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)OC)ccn1 Homo sapiens CHEMBL3789448 cell-based format
CHEMBL3786593 OBDepict CH 3 O O N N H N O H 3 C N CH 3 CH 3 IC50 < 1000.0 nM 336.44 CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1 Homo sapiens CHEMBL3789448 cell-based format