3D structures mapped by conservation among orthologs

[ Domain: "HIT-related" // HIT ]

 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
CHEMBL3140272		IC50	=	1000.0	nM	571.64	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O	Homo sapiens	CHEMBL4432902	cell-based format
CHEMBL1934757		IC50	=	1000.0	nM	469.46	Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1	Homo sapiens	CHEMBL4476967	cell-based format