3D structures mapped by conservation among orthologs

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL178475		IC50	=	0.02	nM	504.34	CCN(CC)CCN1C(=O)[C@@](O)(c2ccc(Cl)cc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F	Homo sapiens	CHEMBL831432	assay format
CHEMBL3319217		IC50	=	0.078	nM	564.13	CCc1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)c1	Homo sapiens	CHEMBL3373238	cell-based format
CHEMBL3218645		IC50	=	0.12	nM	486.06	Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1	Homo sapiens	CHEMBL3227232	cell-based format
CHEMBL383522		IC50	=	0.2	nM	456.51	Nc1nc(N)c(-c2ccc(NCc3ccc([N+](=O)[O-])cc3)cc2)c(COCc2ccccc2)n1	Homo sapiens	CHEMBL861405	cell-based format
CHEMBL3586033		IC50	=	0.23	nM	566.7	CC(C)N1[C@@H]2CC[C@H]1C=C(c1cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c1)C2	Homo sapiens	CHEMBL3588724	single protein format
CHEMBL180349		IC50	=	0.24	nM	504.34	CCN(CC)CCN1C(=O)[C@@](O)(c2cc(Cl)ccc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F	Homo sapiens	CHEMBL831432	assay format
CHEMBL3218647		IC50	=	0.28	nM	476.02	Cc1ccccc1-c1nc2cn(-c3ccc(Cl)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1	Homo sapiens	CHEMBL3227232	cell-based format
CHEMBL3593636		IC50	=	0.3	nM	589.09	COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCO3)cc1Cl	Homo sapiens	CHEMBL3595016	cell-based format
CHEMBL425594		IC50	=	0.3	nM	489.6	CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1	Homo sapiens	CHEMBL861405	cell-based format
CHEMBL3319220		IC50	=	0.31	nM	580.13	CCOc1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)c1	Homo sapiens	CHEMBL3373238	cell-based format
CHEMBL3319219		IC50	=	0.33	nM	576.14	CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(C5CC5)ccc4Cl)sc3c2)CC1	Homo sapiens	CHEMBL3373238	cell-based format
CHEMBL3593632		IC50	=	0.39	nM	580.69	CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCC5)c(C(=O)NC[C@H]4COc5ccccc5O4)c3)C[C@H]1CC2	Homo sapiens	CHEMBL3595016	cell-based format
CHEMBL208424		IC50	=	0.4	nM	467.6	CC(C)=CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1	Homo sapiens	CHEMBL870659	single protein format
CHEMBL377514		IC50	=	0.4	nM	558.71	Cc1cc(C)cc(CNC(=O)CCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(S(C)(=O)=O)cc3)cc2)c1	Homo sapiens	CHEMBL870659	single protein format
CHEMBL3319407		IC50	=	0.4	nM	587.13	CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCCC5)c(C#N)cc4Cl)sc3c2)CC1	Homo sapiens	CHEMBL3373238	cell-based format
CHEMBL3593635		IC50	=	0.42	nM	587.12	COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCC3)cc1Cl	Homo sapiens	CHEMBL3595016	cell-based format
CHEMBL3319400		IC50	=	0.43	nM	574.13	CCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(-n4cccc4)ccc3Cl)sc2c1	Homo sapiens	CHEMBL3373238	cell-based format
CHEMBL3593815		IC50	=	0.44	nM	507.54	Cc1ccc(CNC(=O)c2cc(C#CC(C)(C)O)cnc2NCc2ccc3c(c2)OCO3)cc1C(F)F	Homo sapiens	CHEMBL3595016	cell-based format
CHEMBL3319399		IC50	=	0.57	nM	589.14	CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc5c(ccn5C)cc4Cl)sc3c2)CC1	Homo sapiens	CHEMBL3373238	cell-based format
CHEMBL240509		IC50	=	0.6	nM	564.73	COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)=NNC2CCc2ccccc2)cc1	Homo sapiens	CHEMBL900990	cell-based format