3D structures mapped by conservation among orthologs

[ Domain: "alpha/alpha toroid" // SQHop_cyclase_C ]

 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
CHEMBL4513786		IC50	=	0.05	nM	532.72	CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC	Homo sapiens	CHEMBL5210489	single protein format
CHEMBL5175962		IC50	=	1.8	nM	516.73	CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)CC(CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)CS	Homo sapiens	CHEMBL5150153	assay format