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
CHEMBL4211949		IC50	=	0.2	nM	423.48	C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C	Homo sapiens	CHEMBL4189690	single protein format
CHEMBL3647967		IC50	=	0.2	nM	454.53	C=CC(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1	Homo sapiens	CHEMBL3887537	single protein format
CHEMBL1873475		IC50	=	0.5	nM	440.51	C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	Homo sapiens	CHEMBL2060515	single protein format
CHEMBL4464404		IC50	=	0.7	nM	533.59	C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccncc4)c23)c1	Homo sapiens	CHEMBL4349143	single protein format
CHEMBL388978		IC50	=	1.07	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328317	single protein format
CHEMBL3936761		IC50	=	1.13	nM	471.56	C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1	Homo sapiens	CHEMBL5210353	single protein format
CHEMBL5271284		IC50	=	1.4	nM	454.53	C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1	Homo sapiens	CHEMBL5258478	single protein format
CHEMBL4114766		IC50	=	2.2	nM	539.62	CC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	Homo sapiens	CHEMBL5104910	single protein format
CHEMBL5193128		IC50	=	2.5	nM	473.58	C=CC(=O)N1CCC([C@@H]2CCNC3C(C(N)=O)C(c4ccc(Oc5ccccc5)cc4)=NN32)CC1	Homo sapiens	CHEMBL5127262	single protein format
CHEMBL3290142		IC50	=	2.7	nM	560.54	C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1	Homo sapiens	CHEMBL3292438	single protein format
CHEMBL3928976		IC50	=	5.0	nM	587.46	Cc1c(-c2c(Cl)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O	Homo sapiens	CHEMBL4672809	single protein format
CHEMBL5204459		IC50	=	6.1	nM	518.58	COc1ccc2cc(C(=O)Nc3ccc(C)c(C(=O)Nc4cnc(Nc5cccc(N)c5)nc4)c3)ccc2c1	Homo sapiens	CHEMBL5156270	cell-based format
CHEMBL3975634		IC50	=	7.4	nM	452.51	CN[C@H]1CC2OC([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)=NC4	Homo sapiens	CHEMBL3707538	single protein format
CHEMBL4068839		IC50	=	8.1	nM	489.97	C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1	Homo sapiens	CHEMBL4050457	assay format
CHEMBL4106978		IC50	=	8.3	nM	535.53	Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	Homo sapiens	CHEMBL4727418	single protein format
CHEMBL4755977		IC50	=	8.3	nM	551.6	COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCCN1CCOCC1	Homo sapiens	CHEMBL4726209	assay format
CHEMBL4076024		IC50	=	9.0	nM	571.54	COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1	Homo sapiens	CHEMBL4057950	single protein format
CHEMBL4525187		IC50	=	10.0	nM	441.54	Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1	Homo sapiens	CHEMBL4347059	single protein format
CHEMBL3290141		IC50	=	13.9	nM	488.55	Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1	Homo sapiens	CHEMBL5156270	cell-based format
CHEMBL5188422		IC50	=	14.2	nM	504.55	Cc1ccc(NC(=O)c2ccc3cc(O)ccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1	Homo sapiens	CHEMBL5156270	cell-based format