3D structures mapped by conservation among orthologs

[ Domain: "RuvA-C, UBA, CRAL/TRIO-N, HBS1" // UBA_BIRC2_3 ]

 PyMOL session

[ Domain: "DEATH domain" // CARD ]

 PyMOL session

[ Domain: "RING/U-box" // zf-C3HC4_3 ]

 PyMOL session

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

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    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
CHEMBL4166057		IC50	=	0.1	nM	553.72	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL4167141		IC50	=	0.13	nM	539.7	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL4171490		IC50	=	0.17	nM	578.64	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3c(F)cccc3C2=O)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL4169478		IC50	=	0.18	nM	553.72	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL4166607		IC50	=	0.19	nM	523.7	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL4164271		IC50	=	0.2	nM	578.64	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3cc(F)ccc3C2=O)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL4173974		IC50	=	0.22	nM	539.7	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL234346		IC50	=	0.32	nM	398.5	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O	Homo sapiens	CHEMBL4015839	single protein format
CHEMBL4064619		IC50	=	0.32	nM	509.67	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL4160872		IC50	=	0.34	nM	560.65	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL4159232		IC50	=	0.59	nM	539.7	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4O)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL4168197		IC50	=	0.62	nM	523.7	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@@H]2C)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL4177336		IC50	=	0.7	nM	539.7	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(=O)n(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL4174922		IC50	=	0.74	nM	578.64	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccc(F)cc3C2=O)CN1	Homo sapiens	CHEMBL4157561	cell-based format
CHEMBL3906797		IC50	=	1.0	nM	496.36	CNC(C)C(=O)Nc1cc(-c2ncnc3cccc(Cl)c23)cc(NC(=O)c2ccc(Cl)cn2)n1	Homo sapiens	CHEMBL3887924	single protein format
CHEMBL3905467		IC50	=	1.0	nM	554.66	CN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3cncn3C)nc3cc(C)ccn23)c(C#Cc2ccc3c(C)nccc3c2)n1	Homo sapiens	CHEMBL3889229	single protein format
CHEMBL4110909		IC50	=	1.0	nM	533.64	CN[C@H](C)C(=O)Nc1cc(-c2c(C)nc(C)c3c(=O)n(C)n(C)c23)cc(C#Cc2ccc3c(C)nccc3c2)n1	Homo sapiens	CHEMBL3888131	single protein format
CHEMBL4110049		IC50	=	1.0	nM	504.6	CN[C@H](C)C(=O)Nc1cc(-c2nc(C)nc3c(C)nn(C)c23)cc(C#Cc2ccc3c(C)nccc3c2)n1	Homo sapiens	CHEMBL3888131	single protein format
CHEMBL4108709		IC50	=	1.0	nM	493.58	CN[C@H](C)C(=O)Nc1cc(-c2nc(C)nc3c(C)nn(C)c23)cc(C#Cc2ccc3c(cnn3C)c2)n1	Homo sapiens	CHEMBL3888131	single protein format
CHEMBL3937672		IC50	=	1.0	nM	463.93	CNC(C)C(=O)Nc1cc(-c2cncc3ccn(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1	Homo sapiens	CHEMBL3887924	single protein format