3D structures mapped by conservation among orthologs

[ Domain: "Family A G protein-coupled receptor-like" // 7tm_1_1 ]

 PyMOL session

[ Domain: "Lysozyme-like" // Cytochrom_B562_1 ]

 PyMOL session

[ 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
CHEMBL3326907		IC50	=	0.9	nM	458.52	CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C)cc34)cc2)c1C	Homo sapiens	CHEMBL3367077	cell-based format
CHEMBL5195237		IC50	=	1.0	nM	572.58	CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(P(=O)(O)O)cc2)NC(=O)c2csc(-c3ccccc3)n2)CC1	Homo sapiens	CHEMBL5126983	cell-based format
CHEMBL5179719		IC50	=	1.0	nM	524.54	CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2csc(-c3ccccc3)n2)CC1	Homo sapiens	CHEMBL5126983	cell-based format
CHEMBL3798413		IC50	=	2.0	nM	494.59	CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](c4nnn[nH]4)[C@@H](O)[C@H]3O)c2n1	Homo sapiens	CHEMBL3802947	single protein format
CHEMBL3322653		IC50	=	3.0	nM	581.67	CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@@H]3COC)nc(-c3ccccc3)n2)CC1	Homo sapiens	CHEMBL3369059	cell-based format
CHEMBL3322652		IC50	=	3.0	nM	596.69	CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1	Homo sapiens	CHEMBL3369059	cell-based format
CHEMBL3288123		IC50	=	4.0	nM	526.68	CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC	Homo sapiens	CHEMBL3291830	cell-based format
CHEMBL3325627		IC50	=	5.1	nM	472.55	CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4cc(C)c(C)cc34)cc2)c1C	Homo sapiens	CHEMBL3367077	cell-based format
CHEMBL3797316		IC50	=	5.3	nM	558.59	CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(C)(C)C(=O)O)c3ccc(C)cc3n2)CC1	Homo sapiens	CHEMBL3802954	single protein format
CHEMBL2419487		IC50	=	6.0	nM	456.52	CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C	Homo sapiens	CHEMBL2423149	cell-based format
CHEMBL5206028		IC50	=	6.0	nM	482.96	CCOC(=O)c1cc(C#N)c(N2CC(N[11C](=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C	Homo sapiens	CHEMBL5152323	single protein format
CHEMBL2402255		IC50	=	6.3	nM	483.96	CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C	Homo sapiens	CHEMBL2404825	single protein format
CHEMBL2419493		IC50	=	7.0	nM	484.58	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C	Homo sapiens	CHEMBL2423149	cell-based format
CHEMBL3326906		IC50	=	7.0	nM	472.55	CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCC(=O)O)c4ccc(C)cc34)cc2)c1C	Homo sapiens	CHEMBL3367077	cell-based format
CHEMBL3325894		IC50	=	7.0	nM	568.12	CCCC(=O)c1cnn(C2CCN(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)CC2)c1C	Homo sapiens	CHEMBL3367077	cell-based format
CHEMBL3322654		IC50	=	9.0	nM	581.67	CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@H]3COC)nc(-c3ccccc3)n2)CC1	Homo sapiens	CHEMBL3369059	cell-based format
CHEMBL2419485		IC50	=	10.0	nM	476.94	CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C	Homo sapiens	CHEMBL2423149	cell-based format
CHEMBL3322632		IC50	=	11.0	nM	551.63	CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccsc3)nc(-c3ccccc3)n2)CC1	Homo sapiens	CHEMBL3369059	cell-based format
CHEMBL3325802		IC50	=	11.0	nM	591.11	CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCO)CC4)c4ccc(Cl)cc34)cc2)c1C	Homo sapiens	CHEMBL3367077	cell-based format
CHEMBL2419495		IC50	=	11.0	nM	506.53	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C	Homo sapiens	CHEMBL2423149	cell-based format