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
CHEMBL4442431		IC50	=	0.1	nM	397.33	C[C@@H](C(=O)[N-]S(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.[Na+]	Homo sapiens	CHEMBL4309943	single protein format
CHEMBL577075		IC50	=	0.12	nM	346.39	CCN(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O	Homo sapiens	CHEMBL4324666	single protein format
CHEMBL4128926		IC50	=	0.24	nM	583.78	CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12	Homo sapiens	CHEMBL4121480	single protein format
CHEMBL256668		IC50	=	1.0	nM	379.39	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12	Homo sapiens	CHEMBL949060	cell-based format
CHEMBL446458		IC50	=	1.0	nM	384.43	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12	Homo sapiens	CHEMBL949060	cell-based format
CHEMBL403225		IC50	=	1.0	nM	400.89	C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc2[nH]c(=O)sc12	Homo sapiens	CHEMBL949060	cell-based format
CHEMBL246108		IC50	=	1.3	nM	425.49	CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)C)co1	Homo sapiens	CHEMBL886375	cell-based format
CHEMBL387431		IC50	=	2.0	nM	385.81	CN(C)C(=O)c1cc(Cl)cc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O	Homo sapiens	CHEMBL867334	cell-based format
CHEMBL211468		IC50	=	2.0	nM	351.36	CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O	Homo sapiens	CHEMBL867334	cell-based format
CHEMBL272105		IC50	=	2.0	nM	437.43	COC(=O)c1nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2[nH]c1=O	Homo sapiens	CHEMBL949060	cell-based format
CHEMBL271012		IC50	=	2.0	nM	366.44	C[C@H](CO)Nc1nc(SCc2ccccc2F)nc2[nH]c(=O)sc12	Homo sapiens	CHEMBL949060	cell-based format
CHEMBL5276296		IC50	=	2.0	nM	351.36	CN(C)C(=O)c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O	Homo sapiens	CHEMBL5223233	single protein format
CHEMBL4574181		IC50	=	2.0	nM	398.42	CC[C@@H](Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1	Homo sapiens	CHEMBL4324672	cell-based format
CHEMBL216981		IC50	=	2.6	nM	397.43	CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1	Homo sapiens	CHEMBL909848	cell-based format
CHEMBL427888		IC50	=	2.8	nM	413.43	CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(CO)o1	Homo sapiens	CHEMBL927214	single protein format
CHEMBL209859		IC50	=	3.0	nM	305.29	N#Cc1ccc(Nc2c(O)c(=O)/c2=N\c2ccccc2)c(O)c1	Homo sapiens	CHEMBL867334	cell-based format
CHEMBL429791		IC50	=	3.0	nM	399.9	C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc2nc(N)sc12	Homo sapiens	CHEMBL949060	cell-based format
CHEMBL269707		IC50	=	3.3	nM	394.43	CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccn1	Homo sapiens	CHEMBL927214	single protein format
CHEMBL401940		IC50	=	3.4	nM	399.47	CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccsc1	Homo sapiens	CHEMBL927214	single protein format
CHEMBL251811		IC50	=	3.5	nM	433.46	CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc2ccccc2o1	Homo sapiens	CHEMBL927214	single protein format