3D structures mapped by conservation among orthologs

[ Domain: "WW domain" // WW ]

 PyMOL session

[ Domain: "FKBP-like" // Rotamase_3 ]

 PyMOL session

[ Domain: "Periplasmic binding protein-like II" // SBP_bac_1_N_1 ]

 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
CHEMBL585917		IC50	=	6.0	nM	409.38	O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1)c1cc2ccccc2s1	Homo sapiens	CHEMBL2410562	single protein format
CHEMBL2409075		IC50	=	25.0	nM	418.45	Cc1oc(-c2ccc(CN)cc2)cc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O	Homo sapiens	CHEMBL2410562	single protein format
CHEMBL595291		IC50	=	25.0	nM	432.48	COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(CN)cc2)oc1C	Homo sapiens	CHEMBL1065476	single protein format
CHEMBL5075017		IC50	=	67.0	nM	454.98	O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2cccc3ccccc23)o1	Homo sapiens	CHEMBL5041919	assay format
CHEMBL5427982		IC50	=	72.3	nM	366.3	Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2nc[nH]c2n1	Homo sapiens	CHEMBL5328106	single protein format
CHEMBL1090715		IC50	=	90.0	nM	363.39	O=C(N[C@H](C/C=C/c1cccc(F)c1)C(=O)O)c1ccc2ccccc2c1	Homo sapiens	CHEMBL4688201	assay format
CHEMBL593069		IC50	=	130.0	nM	419.44	COc1ccc(-c2cc(C(=O)N[C@H](Cc3nc4ccccc4[nH]3)C(=O)O)c(C)o2)cc1	Homo sapiens	CHEMBL1065476	single protein format
CHEMBL595056		IC50	=	180.0	nM	428.45	COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(C#N)cc2)oc1C	Homo sapiens	CHEMBL1065476	single protein format
CHEMBL585944		IC50	=	180.0	nM	391.39	O=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1cc2ccccc2s1	Homo sapiens	CHEMBL2410562	single protein format
CHEMBL2017129		IC50	=	200.0	nM	438.37	O=C(c1cc(-c2cc(F)cc([N+](=O)[O-])c2O)cc([N+](=O)[O-])c1O)C1CCc2ccccc21	Homo sapiens	CHEMBL5253388	single protein format
CHEMBL2409070		IC50	=	200.0	nM	483.36	O=C(c1cc(-c2c(O)c([N+](=O)[O-])cc(F)c2[N+](=O)[O-])cc([N+](=O)[O-])c1O)C1CCc2ccccc21	Homo sapiens	CHEMBL2410558	single protein format
CHEMBL5094418		IC50	=	250.0	nM	434.95	COc1ccc(-c2ccc(CN3C(=O)CSC34CCN(C(=O)CCl)CC4)o2)cc1	Homo sapiens	CHEMBL5041919	assay format
CHEMBL594125		IC50	=	260.0	nM	403.44	COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccccc2)nn1C	Homo sapiens	CHEMBL1065476	single protein format
CHEMBL5092713		IC50	=	260.0	nM	404.92	O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccccc2)o1	Homo sapiens	CHEMBL5041919	assay format
CHEMBL5075302		IC50	=	270.0	nM	418.95	Cc1ccc(-c2ccc(CN3C(=O)CSC34CCN(C(=O)CCl)CC4)o2)cc1	Homo sapiens	CHEMBL5041919	assay format
CHEMBL593179		IC50	=	320.0	nM	417.47	COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(C)cc2)oc1C	Homo sapiens	CHEMBL1065476	single protein format
CHEMBL1269200		IC50	=	320.0	nM	250.19	O=C(O)c1nc(-c2cccc(F)c2)[nH]c1C(=O)O	Homo sapiens	CHEMBL1272369	single protein format
CHEMBL4566440		IC50	=	330.0	nM	422.48	O=C(O)c1ccc(-c2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1	Homo sapiens	CHEMBL4392788	assay format
CHEMBL5079908		IC50	=	360.0	nM	483.01	CS(=O)(=O)c1ccc(-c2ccc(CN3C(=O)CSC34CCN(C(=O)CCl)CC4)o2)cc1	Homo sapiens	CHEMBL5041919	assay format
CHEMBL5082500		IC50	=	380.0	nM	454.98	O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccc3ccccc3c2)o1	Homo sapiens	CHEMBL5041919	assay format