3D structures mapped by conservation among orthologs

[ Domain: "UBC-like" // UQ_con ]

 PyMOL session

[ Domain: "Cysteine proteinases" // OTU ]

 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
CHEMBL5185273		IC50	=	0.17	nM	426.83	CN1CC[C@@H](Oc2ccc(F)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2Cl)C1	Homo sapiens	CHEMBL5112525	cell-based format
CHEMBL5173239		IC50	=	0.42	nM	426.83	CN1CC[C@@H](Oc2ccc(Cl)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2F)C1	Homo sapiens	CHEMBL5112525	cell-based format
CHEMBL5172138		IC50	=	1.7	nM	276.25	O=C1c2ccccc2C(=O)c2oc(-c3cccnc3)nc21	Homo sapiens	CHEMBL5112525	cell-based format
CHEMBL5196686		IC50	=	7.1	nM	408.84	CN1CC[C@@H](Oc2ccc(Cl)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2)C1	Homo sapiens	CHEMBL5112525	cell-based format
CHEMBL5180901		IC50	=	37.0	nM	480.52	C#CCCC1(CCN2CC[C@@H](Oc3cccc(-c4nc5c(o4)C(=O)c4ccccc4C5=O)c3)C2)N=N1	Homo sapiens	CHEMBL5112525	cell-based format