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
CHEMBL79993		IC50	=	51.6	nM	330.38	O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	Homo sapiens	CHEMBL1019939	single protein format
CHEMBL336171		Ki	=	1.0	nM	542.56	CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F	Homo sapiens	CHEMBL675337	single protein format
CHEMBL130271		Ki	=	14.0	nM	522.52	COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	Homo sapiens	CHEMBL675337	single protein format
CHEMBL337396		Ki	=	44.0	nM	508.54	CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F	Homo sapiens	CHEMBL675337	single protein format
CHEMBL446422		Ki	=	160.0	nM	513.56	CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F	Homo sapiens	CHEMBL675337	single protein format
CHEMBL436383		Ki	=	200.0	nM	512.56	COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(=O)OC)C(C)C	Homo sapiens	CHEMBL675337	single protein format
CHEMBL130128		Ki	=	250.0	nM	422.4	CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)C(F)(F)F	Homo sapiens	CHEMBL675337	single protein format
CHEMBL465606		Ki	=	290.0	nM	414.32	COC(=O)c1oc2cc(O)c(O)cc2c1-c1c(C(=O)OC)oc2cc(O)c(O)cc12	Homo sapiens	CHEMBL1019939	single protein format
CHEMBL131188		Ki	=	300.0	nM	492.53	CCOC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1	Homo sapiens	CHEMBL675337	single protein format
CHEMBL132768		Ki	=	660.0	nM	527.54	COC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	Homo sapiens	CHEMBL675337	single protein format
CHEMBL131780		Ki	=	850.0	nM	438.48	COC(=O)C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O	Homo sapiens	CHEMBL675337	single protein format