3D structures mapped by conservation among orthologs

[ Domain: "Hedgehog/DD-peptidase" // HH_signal ]

 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
CHEMBL473417		IC50	=	15.0	nM	421.31	CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1	Homo sapiens	CHEMBL1776927	cell-based format
CHEMBL480889		IC50	=	100.0	nM	550.7	COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1	Homo sapiens	CHEMBL972423	cell-based format
CHEMBL473189		IC50	<	100.0	nM	520.63	COc1cccc(CN(C(=O)C2CC2)C2CC(C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1	Homo sapiens	CHEMBL972423	cell-based format
CHEMBL515092		IC50	<	100.0	nM	522.65	COc1cccc(CN(C(=O)C(C)C)C2CC(C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1	Homo sapiens	CHEMBL972423	cell-based format
CHEMBL186779		IC50	=	500.0	nM	425.61	CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C	Homo sapiens	CHEMBL972423	cell-based format
CHEMBL254129		IC50	=	600.0	nM	411.63	CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C	Homo sapiens	CHEMBL2155375	single protein format