3D structures mapped by conservation among orthologs

[ Domain: "Catalytic cysteine domain in ubiquitin-activating enzyme" // UBA_e1_thiolCys ]

 PyMOL session

[ Domain: "E2-binding domain of E1" // E2_bind ]

 PyMOL session

[ Domain: "Activating enzymes of the ubiquitin-like proteins" // ThiF_1 ]

 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
CHEMBL1231160		IC50	=	5.0	nM	443.53	NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O	Homo sapiens	CHEMBL4222565	assay format
CHEMBL3928348		IC50	<=	100.0	nM	476.52	CO[C@@H]1[C@H](O)[C@@H](COS(N)(=O)=O)O[C@H]1n1cnc2c(N[C@H]3CCc4ccccc43)ncnc21	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3954245		IC50	<=	100.0	nM	460.52	NS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3951594		IC50	<=	100.0	nM	476.52	NS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4c5ccccc5C[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3895116		IC50	<=	100.0	nM	465.49	COc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c1	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3979040		IC50	<=	100.0	nM	441.5	NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4cccs4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3921077		IC50	<=	100.0	nM	479.48	NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc5c(c4)OCO5)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3980386		IC50	<=	100.0	nM	525.59	NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3982808		IC50	<=	100.0	nM	485.53	NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3900065		IC50	<=	100.0	nM	465.49	NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N[C@@H](CO)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3948186		IC50	<=	100.0	nM	461.5	NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3927459		IC50	<=	100.0	nM	468.42	NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3984455		IC50	<=	100.0	nM	486.49	NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NS(=O)(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3987161		IC50	<=	100.0	nM	468.92	NS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3943794		IC50	<=	100.0	nM	510.58	NS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3946462		IC50	<=	100.0	nM	446.49	NS(=O)(=O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)O1	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3893298		IC50	<=	100.0	nM	520.45	NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3931091		IC50	<=	100.0	nM	476.52	C[C@@]1(O)[C@H](O)[C@@H](COS(N)(=O)=O)O[C@H]1n1cnc2c(N[C@H]3CCc4ccccc43)ncnc21	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3890308		IC50	<=	100.0	nM	473.47	NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(-n5cccn5)c4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format
CHEMBL3893073		IC50	<=	100.0	nM	475.41	NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O	Homo sapiens	CHEMBL3880799	assay format