3D structures mapped by conservation among orthologs

[ 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
CHEMBL551466		IC50	=	0.17	nM	564.57	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]	Homo sapiens	CHEMBL1058942	cell-based format
CHEMBL556635		IC50	=	0.18	nM	550.56	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.[Br-]	Homo sapiens	CHEMBL1058942	cell-based format
CHEMBL564057		IC50	=	0.2	nM	534.54	O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]	Homo sapiens	CHEMBL1058942	cell-based format
CHEMBL1779133		IC50	=	0.2	nM	543.53	O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccsc1)c1ccccc1.[Br-]	Homo sapiens	CHEMBL1781310	cell-based format
CHEMBL551729		IC50	=	0.23	nM	349.48	O=C(O[C@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1	Homo sapiens	CHEMBL1058942	cell-based format
CHEMBL3917058		IC50	=	0.23	nM	342.5	C[C@@](C(=O)O[C@@H]1CC2CCC1[N+]2(C)C)(c1ccccc1)C1CCCC1	Homo sapiens	CHEMBL3705168	assay format
CHEMBL556221		IC50	=	0.24	nM	564.52	CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2Oc2ccccc21.[Br-]	Homo sapiens	CHEMBL1058942	cell-based format
CHEMBL551327		IC50	=	0.24	nM	564.57	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccsc1)c1ccsc1.[Br-]	Homo sapiens	CHEMBL1058942	cell-based format
CHEMBL3670827		IC50	=	0.25	nM	344.48	C[N+]1(C)C2CCC1[C@@H](OC(=O)[C@@](O)(c1ccccc1)C1CCCC1)C2	Homo sapiens	CHEMBL3705168	assay format
CHEMBL3670826		IC50	=	0.25	nM	344.48	C[N+]1(C)C2CCC1[C@H](OC(=O)[C@@](O)(c1ccccc1)C1CCCC1)C2	Homo sapiens	CHEMBL3705168	assay format
CHEMBL556222		IC50	=	0.25	nM	558.54	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1ccccc1)c1cccs1.[Br-]	Homo sapiens	CHEMBL1058942	cell-based format
CHEMBL564515		IC50	=	0.28	nM	536.47	O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21.[Br-]	Homo sapiens	CHEMBL1058942	cell-based format
CHEMBL1779131		IC50	=	0.3	nM	543.53	O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cccs1)c1ccccc1.[Br-]	Homo sapiens	CHEMBL1781310	cell-based format
CHEMBL3670828		IC50	=	0.3	nM	344.48	C[N+]1(C)C2CCC1[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2	Homo sapiens	CHEMBL3705168	assay format
CHEMBL1779049		IC50	=	0.3	nM	535.53	O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]	Homo sapiens	CHEMBL1781310	cell-based format
CHEMBL564747		IC50	=	0.31	nM	343.45	O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1cccs1	Homo sapiens	CHEMBL1058942	cell-based format
CHEMBL559106		IC50	=	0.31	nM	520.47	O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-]	Homo sapiens	CHEMBL1058942	cell-based format
CHEMBL3545181		IC50	=	0.35	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	CHEMBL1058942	cell-based format
CHEMBL551063		IC50	=	0.37	nM	548.57	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1.[Br-]	Homo sapiens	CHEMBL1058942	cell-based format
CHEMBL549784		IC50	=	0.39	nM	528.58	CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]	Homo sapiens	CHEMBL1058942	cell-based format