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
CHEMBL2093059		IC50	=	0.054	nM	487.57	CN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)c3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21	Homo sapiens	CHEMBL662572	cell membrane format
CHEMBL2110201		IC50	=	0.074	nM	487.57	Cc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH]n1	Homo sapiens	CHEMBL662572	cell membrane format
CHEMBL49085		IC50	=	0.087	nM	567.67	Cc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1	Homo sapiens	CHEMBL662566	assay format
CHEMBL4282712		IC50	=	0.1	nM	498.59	CNc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1	Homo sapiens	CHEMBL4262739	single protein format
CHEMBL420783		IC50	=	0.1	nM	445.57	Cc1cccc(NC(=O)N[C@@H]2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1	Homo sapiens	CHEMBL662569	assay format
CHEMBL431919		IC50	=	0.1	nM	548.68	Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)O)c1)C[C@@H]2C1CCCCC1	Homo sapiens	CHEMBL652234	tissue-based format
CHEMBL545122		IC50	=	0.1	nM	482.03	Cc1cccc(NC(=O)N[C@@H]2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1.Cl	Homo sapiens	CHEMBL657472	assay format
CHEMBL166941		IC50	=	0.11	nM	493.53	CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[nH]n2)CC3)N=C(c2ccccc2)c2ccccc21	Homo sapiens	CHEMBL662572	cell membrane format
CHEMBL349730		IC50	=	0.142	nM	494.56	CC(C)CN1C(=O)[C@@H](NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)N=C(c2ccccc2)c2ccccc21	Homo sapiens	CHEMBL657473	single protein format
CHEMBL168263		IC50	=	0.2	nM	473.54	CN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21	Homo sapiens	CHEMBL662572	cell membrane format
CHEMBL137516		IC50	=	0.22	nM	513.6	CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21	Homo sapiens	CHEMBL656248	single protein format
CHEMBL294161		IC50	=	0.22	nM	572.71	Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C[C@@H]2C1CCCCC1	Homo sapiens	CHEMBL652234	tissue-based format
CHEMBL137726		IC50	=	0.24	nM	511.58	COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1	Homo sapiens	CHEMBL656248	single protein format
CHEMBL75490		IC50	=	0.24	nM	573.68	CN1C(=O)C(NC(=O)Nc2cccc(S(=O)(=O)NC(=O)c3ccccc3)c2)N=C(C2CCCCC2)c2ccccc21	Homo sapiens	CHEMBL662559	assay format
CHEMBL351891		IC50	=	0.266	nM	468.47	CN1C(=O)[C@@H](NC(=O)Nc2ccc(-c3noc(O)n3)cc2)N=C(c2ccccc2)c2ccccc21	Homo sapiens	CHEMBL657473	single protein format
CHEMBL305649		IC50	=	0.27	nM	587.7	Cc1ccccc1S(=O)(=O)NC(=O)c1cccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1	Homo sapiens	CHEMBL662559	assay format
CHEMBL58699		IC50	=	0.28	nM	404.51	Cc1cccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1	Homo sapiens	CHEMBL657472	assay format
CHEMBL2110202		IC50	=	0.28	nM	487.57	CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21	Homo sapiens	CHEMBL662572	cell membrane format
CHEMBL168253		IC50	=	0.3	nM	501.6	Cc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1	Homo sapiens	CHEMBL662572	cell membrane format
CHEMBL75536		IC50	=	0.3	nM	539.66	CC(C)S(=O)(=O)NC(=O)c1cccc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1	Homo sapiens	CHEMBL662559	assay format