3D structures mapped by conservation among orthologs

[ Domain: "alpha/beta-Hydrolases" // PAE ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 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
CHEMBL4796694		IC50	=	0.051	nM	218.26	CC(C)(C)c1ccc(-c2n[nH]c(=O)o2)cc1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4752559		IC50	=	0.075	nM	204.23	CC(C)c1ccc(-c2n[nH]c(=O)o2)cc1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4784029		IC50	=	0.19	nM	205.22	CN(C)c1ccc(-c2n[nH]c(=O)o2)cc1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4757064		IC50	=	0.19	nM	205.22	CN(C)c1cccc(-c2n[nH]c(=O)o2)c1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4761454		IC50	=	0.26	nM	202.21	O=c1[nH]nc(-c2ccc(C3CC3)cc2)o1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4741570		IC50	=	0.26	nM	202.21	O=c1[nH]nc(-c2cccc(C3CC3)c2)o1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4787488		IC50	=	0.27	nM	190.2	CCc1ccc(-c2n[nH]c(=O)o2)cc1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4750152		IC50	=	0.35	nM	220.23	CC(C)Oc1ccc(-c2n[nH]c(=O)o2)cc1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL3760062		IC50	=	0.4	nM	282.72	O=C(O)c1cc2c(s1)-c1cc(F)cc(Cl)c1CC2	Homo sapiens	CHEMBL5151003	single protein format
CHEMBL4747825		IC50	=	0.43	nM	230.14	O=c1[nH]nc(-c2ccccc2C(F)(F)F)o1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4757561		IC50	=	0.45	nM	190.2	CCc1cccc(-c2n[nH]c(=O)o2)c1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4759088		IC50	=	0.46	nM	230.14	O=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)o1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL2426243		IC50	=	0.78	nM	230.14	O=c1[nH]nc(-c2cccc(C(F)(F)F)c2)o1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4642625		IC50	=	1.0	nM	308.31	Cc1c(C(F)(F)F)sc2ncnc(SCC(=O)O)c12	Homo sapiens	CHEMBL4610952	cell-based format
CHEMBL4637176		IC50	=	1.1	nM	406.92	O=C(CSc1ncnc2c(C3CC3)c(Cl)sc12)N1CCn2cnnc2C1	Homo sapiens	CHEMBL4610952	cell-based format
CHEMBL3774760		IC50	=	1.1	nM	300.79	O=C(O)CSc1ncnc2c(C3CC3)c(Cl)sc12	Homo sapiens	CHEMBL4610952	cell-based format
CHEMBL4782633		IC50	=	1.2	nM	192.17	COc1cccc(-c2n[nH]c(=O)o2)c1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4776064		IC50	=	1.4	nM	192.17	COc1ccc(-c2n[nH]c(=O)o2)cc1	Homo sapiens	CHEMBL4704588	cell-based format
CHEMBL4642915		IC50	=	1.5	nM	368.87	O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1	Homo sapiens	CHEMBL4610952	cell-based format
CHEMBL4648963		IC50	=	1.5	nM	382.9	CN1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CC1=O	Homo sapiens	CHEMBL4610952	cell-based format