3D structures mapped by conservation among orthologs

[ Domain: "Lipoxygenase" // Lipoxygenase ]

 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
CHEMBL4869861		IC50	=	50.0	nM	491.59	COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)c1O	Homo sapiens	CHEMBL4839675	single protein format
CHEMBL7660		IC50	=	100.0	nM	162.19	O=C1CCN(c2ccccc2)N1	Homo sapiens	CHEMBL615237	assay format
CHEMBL222808		IC50	=	150.0	nM	430.37	O=C(O)c1cc(C(=O)C(=O)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O	Homo sapiens	CHEMBL898687	single protein format
CHEMBL3113197		IC50	=	160.0	nM	426.54	COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(C(C)C)c3)cc2)c1O	Homo sapiens	CHEMBL3116602	assay format
CHEMBL3113193		IC50	=	180.0	nM	467.57	COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc2)c1O	Homo sapiens	CHEMBL3116602	assay format
CHEMBL52		IC50	=	180.0	nM	302.37	CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1	Homo sapiens	CHEMBL986635	assay format
CHEMBL2018876		IC50	=	210.0	nM	310.35	CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O	Homo sapiens	CHEMBL4258020	assay format
CHEMBL3113198		IC50	=	220.0	nM	459.52	COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccc(F)cc4s3)cc2)c1O	Homo sapiens	CHEMBL3116602	assay format
CHEMBL3113169		IC50	=	240.0	nM	455.56	COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(C)cccc4s3)cc2)c1O	Homo sapiens	CHEMBL3116602	assay format
CHEMBL3113192		IC50	=	260.0	nM	471.56	COc1ccc2nc(NS(=O)(=O)c3ccc(NCc4cccc(OC)c4O)cc3)sc2c1	Homo sapiens	CHEMBL3116602	assay format
CHEMBL463805		IC50	=	260.0	nM	342.48	COC1=CC2=C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@]3(C)OC2=CC1=O	Homo sapiens	CHEMBL986635	assay format
CHEMBL459185		IC50	=	280.0	nM	374.52	COc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1[C@@H]2OC	Homo sapiens	CHEMBL986635	assay format
CHEMBL3113180		IC50	=	330.0	nM	434.52	COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc4ccccc4c3)cc2)c1O	Homo sapiens	CHEMBL3116602	assay format
CHEMBL3113165		IC50	=	340.0	nM	441.53	COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O	Homo sapiens	CHEMBL3116602	assay format
CHEMBL3113168		IC50	=	350.0	nM	390.49	COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccs3)cc2)c1O	Homo sapiens	CHEMBL3116602	assay format
CHEMBL92359		IC50	=	360.0	nM	392.36	C[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])[C@@H](C)Cc1cc(O)c(O)cc1[N+](=O)[O-]	Homo sapiens	CHEMBL615243	assay format
CHEMBL314941		IC50	=	360.0	nM	371.26	C[C@H](Cc1cc(O)c(O)cc1Cl)[C@@H](C)Cc1cc(O)c(O)cc1Cl	Homo sapiens	CHEMBL615243	assay format
CHEMBL3113191		IC50	=	390.0	nM	440.57	COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(C(C)(C)C)c3)cc2)c1O	Homo sapiens	CHEMBL3116602	assay format
CHEMBL89283		IC50	=	430.0	nM	460.16	C[C@H](Cc1cc(O)c(O)cc1Br)[C@@H](C)Cc1cc(O)c(O)cc1Br	Homo sapiens	CHEMBL615243	assay format
CHEMBL50		IC50	=	440.0	nM	302.24	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	Homo sapiens	CHEMBL924094	single protein format