3D structures mapped by conservation among orthologs

[ Domain: "RuvA-C, UBA, CRAL/TRIO-N, HBS1" // UBA_BIRC4_8 ]

 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
CHEMBL4169478		IC50	=	0.83	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	CHEMBL4157560	cell-based format
CHEMBL3929227		IC50	=	1.0	nM	509.96	CNC(C)C(=O)Nc1cc(-c2nc(OC)nc3c(C)nn(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1	Homo sapiens	CHEMBL3887923	single protein format
CHEMBL4166057		IC50	=	1.6	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	CHEMBL4157560	cell-based format
CHEMBL4173974		IC50	=	2.8	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	CHEMBL4157560	cell-based format
CHEMBL4166607		IC50	=	2.9	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	CHEMBL4157560	cell-based format
CHEMBL4164271		IC50	=	3.5	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	CHEMBL4157560	cell-based format
CHEMBL4443905		IC50	=	3.5	nM	591.68	CN[C@@H](C)C(=O)N[C@@H](CNCc1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21	Homo sapiens	CHEMBL4305437	cell-based format
CHEMBL3600731		IC50	=	4.1	nM	337.45	C[C@@H]1CN(CC(=O)N2CCc3ccc(S(C)(=O)=O)cc32)CCN1	Homo sapiens	CHEMBL5139181	single protein format
CHEMBL4171490		IC50	=	4.3	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	CHEMBL4157560	cell-based format
CHEMBL3965881		IC50	=	5.0	nM	472.59	CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C	Homo sapiens	CHEMBL3888934	single protein format
CHEMBL4064619		IC50	=	5.1	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	CHEMBL4157560	cell-based format
CHEMBL4167141		IC50	=	5.4	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	CHEMBL4157560	cell-based format
CHEMBL4159806		IC50	=	5.8	nM	585.66	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccc(C#N)cc3C2=O)CN1	Homo sapiens	CHEMBL4157560	cell-based format
CHEMBL3600730		IC50	=	5.9	nM	327.35	C[C@@H]1CN(CC(=O)N2CCc3ccc(C(F)(F)F)cc32)CCN1	Homo sapiens	CHEMBL5139181	single protein format
CHEMBL3897678		IC50	=	6.0	nM	472.54	CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F	Homo sapiens	CHEMBL3888934	single protein format
CHEMBL3981637		IC50	=	6.0	nM	488.99	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1Cl)C(C)C	Homo sapiens	CHEMBL3888934	single protein format
CHEMBL2436208		IC50	=	6.0	nM	588.11	CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl	Homo sapiens	CHEMBL2437637	single protein format
CHEMBL4170539		IC50	=	7.4	nM	539.7	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc([C@@H](O)c4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1	Homo sapiens	CHEMBL4157560	cell-based format
CHEMBL4174922		IC50	=	7.5	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	CHEMBL4157560	cell-based format
CHEMBL3979256		IC50	=	9.0	nM	491.42	CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(Cl)cccc1Cl)C(C)C	Homo sapiens	CHEMBL3888934	single protein format