3D structures mapped by conservation among orthologs

[ 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
CHEMBL1778526		IC50	=	1.5	nM	530.67	CC(C)CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O	Homo sapiens	CHEMBL1780285	tissue-based format
CHEMBL42583		IC50	=	3.4	nM	584.69	CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780285	tissue-based format
CHEMBL1778529		IC50	=	25.0	nM	443.5	CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(-c3ccccc3)co2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780285	tissue-based format
CHEMBL1778536		IC50	=	58.0	nM	460.49	COCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(-c3ccccc3)no2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780285	tissue-based format
CHEMBL1778528		IC50	=	75.0	nM	423.51	CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(CC(C)C)co2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780285	tissue-based format
CHEMBL1778530		IC50	=	82.0	nM	443.5	CCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780285	tissue-based format
CHEMBL1778527		IC50	=	130.0	nM	395.46	CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(CC)co2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780285	tissue-based format
CHEMBL1778531		IC50	=	130.0	nM	459.5	COCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(-c3ccccc3)co2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780285	tissue-based format
CHEMBL1778534		IC50	=	195.0	nM	493.94	COCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccc(Cl)cc3)o2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780285	tissue-based format
CHEMBL1778533		IC50	=	210.0	nM	473.53	COCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(C)c(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780285	tissue-based format
CHEMBL1778532		IC50	=	270.0	nM	459.5	COCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O	Homo sapiens	CHEMBL1780285	tissue-based format