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
CHEMBL18442		IC50	=	0.09	nM	502.8	c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1	Homo sapiens	CHEMBL977796	cell-based format
CHEMBL258205		IC50	=	0.2	nM	526.51	O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1	Homo sapiens	CHEMBL932555	single protein format
CHEMBL3263286		IC50	=	0.25	nM	557.61	CNC(=O)c1cccc(C2CCN([C@@H]3C[C@H]4OCC[C@@]4(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1	Homo sapiens	CHEMBL3268526	cell-based format
CHEMBL1090893		IC50	=	0.3	nM	593.71	CCN(C(C)C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1	Homo sapiens	CHEMBL1104428	cell-based format
CHEMBL3233186		IC50	=	0.34	nM	545.67	CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)C)C1	Homo sapiens	CHEMBL3243550	single protein format
CHEMBL497202		IC50	=	0.37	nM	571.69	CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	Homo sapiens	CHEMBL1001496	single protein format
CHEMBL4457723		IC50	=	0.4	nM	542.63	CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NS(C)(=O)=O)C1	Homo sapiens	CHEMBL4339723	single protein format
CHEMBL3577948		IC50	=	0.4	nM	491.6	CC(C)[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O	Homo sapiens	CHEMBL3579778	single protein format
CHEMBL1092678		IC50	=	0.4	nM	593.71	Cc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1	Homo sapiens	CHEMBL1104428	cell-based format
CHEMBL3577946		IC50	=	0.5	nM	477.58	CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O	Homo sapiens	CHEMBL3579778	single protein format
CHEMBL2029422		IC50	=	0.5	nM	568.6	O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1	Homo sapiens	CHEMBL2032551	single protein format
CHEMBL3233187		IC50	=	0.5	nM	533.78	CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)c3)C2=O)[C@H](CS(=O)(=O)C(C)C)C1	Homo sapiens	CHEMBL3243550	single protein format
CHEMBL257191		IC50	=	0.6	nM	493.6	O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1	Homo sapiens	CHEMBL932555	single protein format
CHEMBL3577945		IC50	=	0.7	nM	491.6	CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O	Homo sapiens	CHEMBL3579778	single protein format
CHEMBL3233181		IC50	=	0.7	nM	506.71	CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)n3)C2=O)[C@H](CS(C)(=O)=O)C1	Homo sapiens	CHEMBL3243550	single protein format
CHEMBL3577933		IC50	=	0.8	nM	531.62	CCC[C@H](O)[C@H](CNCC(C)(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C	Homo sapiens	CHEMBL3579778	single protein format
CHEMBL1092941		IC50	=	0.8	nM	597.68	CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(F)cc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1	Homo sapiens	CHEMBL1104428	cell-based format
CHEMBL1091604		IC50	=	0.8	nM	553.65	CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1	Homo sapiens	CHEMBL1104428	cell-based format
CHEMBL4470701		IC50	=	0.9	nM	541.64	CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](CS(C)(=O)=O)C1	Homo sapiens	CHEMBL4339723	single protein format
CHEMBL1290636		IC50	=	0.95	nM	517.59	CCO[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	Homo sapiens	CHEMBL1291439	single protein format