3D structures mapped by conservation among orthologs

[ Domain: "Inhibitor of apoptosis (IAP) repeat" // BIR ]

 PyMOL session

 [ Alpha Fold Model ] (go)

 Known binders annotated in ChEMBL

 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
CHEMBL481422		Ki	=	1.8	nM	476.62	CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	Homo sapiens	CHEMBL985406	cell-based format
CHEMBL456400		Ki	=	1.9	nM	519.65	CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	Homo sapiens	CHEMBL985406	cell-based format
CHEMBL504559		Ki	=	4.2	nM	595.74	CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	Homo sapiens	CHEMBL985406	cell-based format
CHEMBL459541		Ki	=	4.6	nM	477.61	CN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	Homo sapiens	CHEMBL985406	cell-based format
CHEMBL506213		Ki	=	9.8	nM	567.73	CN[C@@H](C)C(=O)N[C@H]1CN(Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	Homo sapiens	CHEMBL985406	cell-based format
CHEMBL461456		Ki	=	17.5	nM	491.64	CN[C@@H](C)C(=O)N[C@H]1CN(C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	Homo sapiens	CHEMBL985406	cell-based format