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
CHEMBL3647967		IC50	=	0.4	nM	454.53	C=CC(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1	Homo sapiens	CHEMBL3887539	single protein format
CHEMBL5176837		IC50	<	0.5	nM	389.46	COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1	Homo sapiens	CHEMBL5150850	single protein format
CHEMBL364623		IC50	=	0.8	nM	373.87	Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1	Homo sapiens	CHEMBL910566	single protein format
CHEMBL288441		IC50	=	1.1	nM	530.46	COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl	Homo sapiens	CHEMBL1244326	single protein format
CHEMBL388978		IC50	=	1.15	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328423	single protein format
CHEMBL2151321		IC50	=	2.2	nM	381.42	CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1	Homo sapiens	CHEMBL2154704	single protein format
CHEMBL1873475		IC50	=	2.3	nM	440.51	C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	Homo sapiens	CHEMBL3887539	single protein format
CHEMBL2336005		IC50	=	3.7	nM	417.53	Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1	Homo sapiens	CHEMBL3707718	cell membrane format
CHEMBL4877846		IC50	=	5.36	nM	566.71	Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1	Homo sapiens	CHEMBL4822490	single protein format
CHEMBL3928976		IC50	=	15.0	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	CHEMBL4672812	single protein format
CHEMBL4077588		IC50	=	22.0	nM	583.59	Nc1nccn2c([C@@H]3CCCN(C4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12	Homo sapiens	CHEMBL4057958	single protein format
CHEMBL4749037		IC50	=	26.0	nM	537.5	Nc1nccn2c([C@@H]3CC[C@H]4COC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	Homo sapiens	CHEMBL4727422	single protein format
CHEMBL4525187		IC50	=	28.0	nM	441.54	Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1	Homo sapiens	CHEMBL4347060	single protein format
CHEMBL4076024		IC50	=	28.0	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	CHEMBL4057958	single protein format
CHEMBL3116050		IC50	=	33.0	nM	353.37	C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1	Homo sapiens	CHEMBL3118224	single protein format
CHEMBL4108687		IC50	=	34.0	nM	565.56	CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21	Homo sapiens	CHEMBL4727422	single protein format
CHEMBL4103954		IC50	=	37.0	nM	581.57	C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1	Homo sapiens	CHEMBL4717041	single protein format
CHEMBL4060757		IC50	=	39.0	nM	585.56	Nc1nccn2c([C@H]3CN(C4CCOCC4)CCO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12	Homo sapiens	CHEMBL4057958	single protein format
CHEMBL3586447		IC50	=	41.0	nM	318.34	Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12	Homo sapiens	CHEMBL3588280	single protein format
CHEMBL4862806		IC50	=	41.0	nM	543.47	Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N	Homo sapiens	CHEMBL4839598	single protein format