3D structures mapped by conservation among orthologs

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

 PyMOL session

[ Domain: "Rubredoxin-related" // Rubredoxin ]

 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
CHEMBL515193		IC50	=	0.003	nM	559.58	CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1	Homo sapiens	CHEMBL1034062	cell-based format
CHEMBL311795		IC50	=	0.01	nM	503.61	Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1	Homo sapiens	CHEMBL649933	assay format
CHEMBL460845		IC50	=	0.05	nM	544.57	CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1	Homo sapiens	CHEMBL1034062	cell-based format
CHEMBL21106		IC50	=	0.06	nM	546.65	O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1	Homo sapiens	CHEMBL665164	cell-based format
CHEMBL457043		IC50	=	0.07	nM	553.77	CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1	Homo sapiens	CHEMBL1034062	cell-based format
CHEMBL20345		IC50	=	0.1	nM	542.74	O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1	Homo sapiens	CHEMBL665164	cell-based format
CHEMBL328445		IC50	=	0.1	nM	568.72	C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)CC1	Homo sapiens	CHEMBL649936	cell-based format
CHEMBL20896		IC50	=	0.1	nM	488.72	O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1	Homo sapiens	CHEMBL654808	single protein format
CHEMBL320386		IC50	=	0.1	nM	474.69	O=C(O)[C@@H](C1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1	Homo sapiens	CHEMBL654808	single protein format
CHEMBL316475		IC50	=	0.1	nM	474.69	O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1	Homo sapiens	CHEMBL654808	single protein format
CHEMBL157491		IC50	=	0.13	nM	588.75	C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN3OC4(CCCCC4)C[C@H]3[C@@H]2c2ccccc2)CC1	Homo sapiens	CHEMBL654655	cell-based format
CHEMBL473558		IC50	=	0.137	nM	451.66	Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCCC2)c2ccccc2)CC1	Homo sapiens	CHEMBL1019461	cell-based format
CHEMBL461687		IC50	=	0.16	nM	490.69	CCN(C(=O)NCc1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1	Homo sapiens	CHEMBL1034062	cell-based format
CHEMBL21147		IC50	=	0.2	nM	574.7	O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cc3)CC2)[C@@H](c2cccc(F)c2)C1	Homo sapiens	CHEMBL665164	cell-based format
CHEMBL319593		IC50	=	0.2	nM	542.77	OC1(CCCc2ccc(-c3nnn[nH]3)cc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1	Homo sapiens	CHEMBL654808	single protein format
CHEMBL329893		IC50	=	0.2	nM	574.72	C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@@H]2c2ccccc2)CC1	Homo sapiens	CHEMBL649936	cell-based format
CHEMBL20622		IC50	=	0.2	nM	542.69	O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1	Homo sapiens	CHEMBL665164	cell-based format
CHEMBL99909		IC50	=	0.2	nM	488.72	O=C(O)[C@@H](C1CCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1	Homo sapiens	CHEMBL654808	single protein format
CHEMBL431852		IC50	=	0.2	nM	582.7	C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1	Homo sapiens	CHEMBL649936	cell-based format
CHEMBL102826		IC50	=	0.2	nM	502.74	O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1	Homo sapiens	CHEMBL656554	assay format