3D structures mapped by conservation among orthologs

[ Domain: "Concanavalin A-like lectins/glucanases" // Gal-bind_lectin ]

 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
CHEMBL5435736		IC50	=	8.8	nM	575.99	Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(F)c4F)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1	Homo sapiens	CHEMBL5337686	single protein format
CHEMBL5432398		IC50	=	11.0	nM	590.01	CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C)nn1-c1ccc2ncsc2c1	Homo sapiens	CHEMBL5337686	single protein format
CHEMBL4779606		IC50	=	14.0	nM	582.44	CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(Cl)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1	Homo sapiens	CHEMBL4679827	single protein format
CHEMBL4791572		IC50	=	18.0	nM	582.44	CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3Cl)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1	Homo sapiens	CHEMBL4679827	single protein format
CHEMBL5426765		IC50	=	18.0	nM	575.98	Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1	Homo sapiens	CHEMBL5337686	single protein format
CHEMBL5431538		IC50	=	20.0	nM	590.01	CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C)nn1-c1ccc2ncsc2c1	Homo sapiens	CHEMBL5337686	single protein format
CHEMBL4754458		IC50	=	21.0	nM	565.99	CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1	Homo sapiens	CHEMBL4679827	single protein format
CHEMBL4741028		IC50	=	22.0	nM	549.53	CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1	Homo sapiens	CHEMBL4679827	single protein format
CHEMBL5413355		IC50	=	22.0	nM	573.61	Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c5ccccc5c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1	Homo sapiens	CHEMBL5337686	single protein format
CHEMBL5406348		IC50	=	28.0	nM	559.53	Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1	Homo sapiens	CHEMBL5337686	single protein format
CHEMBL5187047		IC50	=	30.0	nM	550.93	Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C)n1	Homo sapiens	CHEMBL5126288	single protein format
CHEMBL5402993		IC50	=	33.0	nM	565.99	CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1	Homo sapiens	CHEMBL5337686	single protein format
CHEMBL5405455		IC50	=	37.0	nM	545.5	OC[C@H]1O[C@@H](c2ncnn2-c2ccc3ncsc3c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O	Homo sapiens	CHEMBL5337686	single protein format
CHEMBL5177060		IC50	=	39.0	nM	571.34	Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2Cl)n1	Homo sapiens	CHEMBL5126288	single protein format
CHEMBL5408899		IC50	=	52.0	nM	573.56	Cc1nc2cc(C)c(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1	Homo sapiens	CHEMBL5337686	single protein format
CHEMBL5427958		IC50	=	56.0	nM	580.01	CCN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1OC)c1ccc2ncsc2c1	Homo sapiens	CHEMBL5337686	single protein format
CHEMBL5169841		IC50	=	62.0	nM	566.92	COc1ccc(Cl)cc1-n1nc(C)nc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O	Homo sapiens	CHEMBL5126288	single protein format
CHEMBL5401469		IC50	=	63.0	nM	559.53	Cc1nc2ccc(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1	Homo sapiens	CHEMBL5337686	single protein format
CHEMBL5179182		IC50	=	65.0	nM	554.89	Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2F)n1	Homo sapiens	CHEMBL5126288	single protein format
CHEMBL5440588		IC50	=	71.0	nM	593.98	Cc1nc2cc(Cl)c(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1	Homo sapiens	CHEMBL5337686	single protein format