3D structures mapped by conservation among orthologs

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 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
CHEMBL1269273		IC50	=	2.9	nM	541.77	CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N(C)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C	Homo sapiens	CHEMBL1272436	cell-based format
CHEMBL373257		IC50	=	3.0	nM	497.5	Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2	Homo sapiens	CHEMBL2396179	cell-based format
CHEMBL1271410		IC50	=	4.9	nM	536.2	CON[C@@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.Cl	Homo sapiens	CHEMBL1272436	cell-based format
CHEMBL1761313		IC50	=	7.5	nM	455.55	CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2	Homo sapiens	CHEMBL2396179	cell-based format
CHEMBL597481		IC50	=	10.0	nM	436.6	Cc1ccc2c(c1)C(CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1	Homo sapiens	CHEMBL1073439	single protein format
CHEMBL1689172		IC50	=	11.0	nM	554.73	CC1(C)[C@@H](Oc2noc(=O)[nH]2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Homo sapiens	CHEMBL1693471	cell-based format
CHEMBL1689280		IC50	=	11.0	nM	512.74	CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	Homo sapiens	CHEMBL1693471	cell-based format
CHEMBL1269877		IC50	=	14.5	nM	536.2	CON[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.Cl	Homo sapiens	CHEMBL1272436	cell-based format
CHEMBL1689282		IC50	=	15.0	nM	583.77	CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6noc(=O)[nH]6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	Homo sapiens	CHEMBL1693471	cell-based format
CHEMBL1689283		IC50	=	17.0	nM	484.73	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Homo sapiens	CHEMBL1693471	cell-based format
CHEMBL384650		IC50	=	20.0	nM	341.45	CC1(C)C(=O)N(C2CCCCCC2)CC1COc1ccc(C#N)cn1	Homo sapiens	CHEMBL856748	single protein format
CHEMBL2391969		IC50	=	30.4	nM	467.44	Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C(C)(F)F)n3)(CC1)CC2	Homo sapiens	CHEMBL2396179	cell-based format
CHEMBL1761321		IC50	=	31.2	nM	441.52	CCS(=O)(=O)CC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2	Homo sapiens	CHEMBL2396179	cell-based format
CHEMBL1689279		IC50	=	33.0	nM	497.72	CC1(C)NC(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Homo sapiens	CHEMBL1693471	cell-based format
CHEMBL1689284		IC50	=	45.0	nM	482.71	CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Homo sapiens	CHEMBL1693471	cell-based format
CHEMBL425772		IC50	=	60.0	nM	469.71	CC1(C)[C@@H](N)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Homo sapiens	CHEMBL863122	cell-based format
CHEMBL1270688		IC50	=	61.1	nM	527.75	CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C	Homo sapiens	CHEMBL1272436	cell-based format
CHEMBL4170932		IC50	=	100.0	nM	261.41	O=C(C1CCCCC1)N1CC2C3CCC(CC3)C2C1	Homo sapiens	CHEMBL4132701	cell-based format
CHEMBL4163698		IC50	<	100.0	nM	245.37	O=C(C1CCCCC1)N1CC2C3C=CC(C3)C2C1	Homo sapiens	CHEMBL4132701	cell-based format
CHEMBL4174368		IC50	<	100.0	nM	247.38	O=C(C1CCCCC1)N1CC2C3CCC(C3)C2C1	Homo sapiens	CHEMBL4132701	cell-based format