3D structures mapped by conservation among orthologs

[ Domain: "Alkaline phosphatase-like" // Sulfatase ]

 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
CHEMBL3805209		IC50	=	0.024	nM	471.62	COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccc1	Homo sapiens	CHEMBL3807725	cell-based format
CHEMBL3622029		IC50	=	0.035	nM	474.5	C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(CCC(F)(F)F)C2=O	Homo sapiens	CHEMBL3627322	cell-based format
CHEMBL4643348		IC50	=	0.04	nM	527.73	COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CCC2(C)[C@H]1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1	Homo sapiens	CHEMBL4628525	cell-based format
CHEMBL3806018		IC50	=	0.04	nM	527.73	COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1	Homo sapiens	CHEMBL3807725	cell-based format
CHEMBL5202760		IC50	=	0.065	nM	363.48	C[C@]12CC[C@]3(C)c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O	Homo sapiens	CHEMBL5110684	cell-based format
CHEMBL2011422		IC50	=	0.1	nM	399.46	C[C@]12CC[C@@H]3c4cc(C(F)F)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O	Homo sapiens	CHEMBL2013286	microsome format
CHEMBL1672979		IC50	=	0.13	nM	525.39	N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1-c1ccccc1	Homo sapiens	CHEMBL1681079	cell-based format
CHEMBL1627465		IC50	=	0.15	nM	497.7	CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1	Homo sapiens	CHEMBL810263	cell-based format
CHEMBL5199004		IC50	=	0.21	nM	352.32	NS(=O)(=O)Oc1ccc(-c2cn(-c3cc(F)cc(F)c3)nn2)cc1	Homo sapiens	CHEMBL5160480	cell-based format
CHEMBL262050		IC50	=	0.34	nM	391.51	NS(=O)(=O)Oc1ccc2sc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1	Homo sapiens	CHEMBL811392	single protein format
CHEMBL1627878		IC50	=	0.39	nM	441.59	C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1	Homo sapiens	CHEMBL810263	cell-based format
CHEMBL3806300		IC50	=	0.4	nM	489.72	CCCCCCC(O)(CCCCc1ccc(OS(N)(=O)=O)cc1)Cc1ccc(C(C)(C)C)cc1	Homo sapiens	CHEMBL3808045	cell-based format
CHEMBL4456330		IC50	=	0.4	nM	475.7	CCCCCCC(O)(CCCCc1ccc(OS(N)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1	Homo sapiens	CHEMBL4399039	cell-based format
CHEMBL4520442		IC50	=	0.68	nM	339.41	CCCCCCc1c(C)c2ccc(OS(N)(=O)=O)cc2oc1=O	Homo sapiens	CHEMBL4399019	cell-based format
CHEMBL2011408		IC50	=	0.8	nM	394.45	C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O	Homo sapiens	CHEMBL2013286	microsome format
CHEMBL1672978		IC50	=	0.83	nM	480.94	N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Cl)c2)n2cnnc2)cc1-c1ccccc1	Homo sapiens	CHEMBL1681079	cell-based format
CHEMBL4459312		IC50	=	1.0	nM	345.38	Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(N)(=O)=O)ccc12	Homo sapiens	CHEMBL4399019	cell-based format
CHEMBL3622021		IC50	=	1.0	nM	420.53	CCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O	Homo sapiens	CHEMBL3627275	microsome format
CHEMBL3827021		IC50	=	1.0	nM	381.49	NS(=O)(=O)Oc1ccc2c(c1)OC(=O)C1CCCCCCCCCCC21	Homo sapiens	CHEMBL3830771	assay format
CHEMBL4517286		IC50	=	1.0	nM	455.54	C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1C(=O)N(Cc1cccnc1)C2=O	Homo sapiens	CHEMBL4399014	single protein format