3D structures mapped by conservation among orthologs

[ Domain: "Family A G protein-coupled receptor-like" // 7tm_1_2 ]

 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
CHEMBL564057		IC50	=	0.14	nM	534.54	O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL551466		IC50	=	0.14	nM	564.57	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL556635		IC50	=	0.15	nM	550.56	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL556222		IC50	=	0.16	nM	558.54	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1ccccc1)c1cccs1.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL562642		IC50	=	0.19	nM	335.47	O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1cccs1)C1CCCC1	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL551729		IC50	=	0.2	nM	349.48	O=C(O[C@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL564747		IC50	=	0.2	nM	343.45	O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1cccs1	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL3545181		IC50	=	0.22	nM	490.44	C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL556426		IC50	=	0.23	nM	343.45	O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1ccccc1)c1cccs1	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL562890		IC50	=	0.23	nM	566.49	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL551327		IC50	=	0.23	nM	564.57	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccsc1)c1ccsc1.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL554699		IC50	=	0.24	nM	335.47	O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL563887		IC50	=	0.26	nM	335.4	O=C(O[C@H]1CN2CCC1CC2)C1(O)c2ccccc2-c2ccccc21	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL556221		IC50	=	0.28	nM	564.52	CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2Oc2ccccc21.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL554725		IC50	=	0.29	nM	562.6	O=C(O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL564515		IC50	=	0.29	nM	536.47	O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL549577		IC50	=	0.31	nM	335.4	O=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL551731		IC50	=	0.31	nM	552.51	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL551063		IC50	=	0.34	nM	548.57	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1.[Br-]	Homo sapiens	CHEMBL1058940	cell-based format
CHEMBL558910		IC50	=	0.36	nM	337.42	O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1	Homo sapiens	CHEMBL1058940	cell-based format