3D structures mapped by conservation among orthologs

[ 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
CHEMBL5418953		IC50	=	13.0	nM	478.06	COCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNc2cccc(Cl)c2)s1	Homo sapiens	CHEMBL5388672	cell-based format
CHEMBL3613749		IC50	=	86.3	nM	461.03	Cc1ncc(Cl)cc1NCc1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2CC2)s1	Homo sapiens	CHEMBL3614136	cell-based format
CHEMBL3613748		IC50	=	110.0	nM	456.82	CC[Si](CC)(CC)O[C@@H]1CCC[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=O)O	Homo sapiens	CHEMBL3614136	cell-based format
CHEMBL3613747		IC50	=	215.0	nM	442.83	CC[Si](CC)(CC)O[C@@H]1CCC[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)CO	Homo sapiens	CHEMBL3614136	cell-based format
CHEMBL1939361		IC50	=	480.0	nM	540.98	CC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@](C)(CO)C[C@H](O)C[C@@]21C	Homo sapiens	CHEMBL1941901	single protein format
CHEMBL3613748		Ki	=	228.0	nM	456.82	CC[Si](CC)(CC)O[C@@H]1CCC[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=O)O	Homo sapiens	CHEMBL3614138	cell-based format