3D structures mapped by conservation among orthologs

[ Domain: "Immunoglobulin/Fibronectin type III/E set domains/PapD-like" // I-set_2 ]

 PyMOL session

[ Domain: "Protein kinase" // Pkinase_Tyr ]

 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
CHEMBL3953504		IC50	<	0.1	nM	466.57	CC(=O)N(C)Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(SC(C)C)c(C#N)cn1)CCC2	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL3948579		IC50	=	0.1	nM	509.59	COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCSCC4=O)c(C=O)nc32)ncc1C#N	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL4786195		IC50	=	0.2	nM	521.58	COCCOc1cc(NC(=O)N2CCCc3cc(CN4C[C@H](N(C)C)CC4=O)c(C=O)nc32)ncc1C#N	Homo sapiens	CHEMBL4723314	cell-based format
CHEMBL3968338		IC50	=	0.2	nM	508.54	COC[C@@H](C)Oc1cc(NC(=O)N2CCCc3cc(CN4C(=O)OC[C@@H]4C)c(C=O)nc32)ncc1C#N	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL3912896		IC50	=	0.2	nM	465.47	COCCNc1cc(NC(=O)N2CCCc3cc(N4CCOC4=O)c(C=O)nc32)ncc1C#N	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL3912731		IC50	=	0.2	nM	515.0	CC(C)S(=O)(=O)c1ccccc1Nc1nc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1Cl	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL3946444		IC50	=	0.3	nM	495.54	COCCNc1cc(NC(=O)N2CCCc3cc(CN(C)C(=O)COC)c(C=O)nc32)ncc1C#N	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL3938786		IC50	=	0.3	nM	507.55	COCCNc1cc(NC(=O)N2CCCc3cc(CN4C(=O)COC[C@@H]4C)c(C=O)nc32)ncc1C#N	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL3915180		IC50	=	0.3	nM	393.4	N#Cc1cnc(NC(=O)N2CCCc3ccc(C=O)nc32)cc1OCC1CCO1	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL3924363		IC50	=	0.3	nM	466.5	CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN(C)C(=O)CO)c(C=O)nc32)ncc1C#N	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL4744686		IC50	=	0.4	nM	551.43	C=CC(=O)Nc1cccc(C)c1Nc1cc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1	Homo sapiens	CHEMBL4703347	single protein format
CHEMBL3922033		IC50	=	0.4	nM	519.48	CC(=O)N(C)Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(NCCOC(F)(F)F)c(C#N)cn1)CCC2	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL3968334		IC50	=	0.4	nM	493.52	COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL4796410		IC50	=	0.4	nM	449.52	CC(=O)N(C)Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(NC(C)C)c(C#N)cn1)CCC2	Homo sapiens	CHEMBL4723314	cell-based format
CHEMBL3975745		IC50	=	0.4	nM	493.57	CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN(C)C(=O)CN(C)C)c(C=O)nc32)ncc1C#N	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL4594428		IC50	=	0.47	nM	407.38	COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F	Homo sapiens	CHEMBL5168185	single protein format
CHEMBL3701239		IC50	=	0.5	nM	416.44	C#CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	Homo sapiens	CHEMBL3707934	single protein format
CHEMBL4754106		IC50	=	0.6	nM	521.58	COCCOc1cc(NC(=O)N2CCCc3cc(CN4C[C@@H](N(C)C)CC4=O)c(C=O)nc32)ncc1C#N	Homo sapiens	CHEMBL4723314	cell-based format
CHEMBL3955196		IC50	=	0.6	nM	520.59	COCCNc1cc(NC(=O)N2c3nc(C=O)c(CN4CCN(C)CC4=O)cc3CC[C@@H]2C)ncc1C#N	Homo sapiens	CHEMBL3888056	cell-based format
CHEMBL4110949		IC50	=	0.6	nM	507.55	COCCNc1cc(NC(=O)N2CCCc3cc(CN4C(=O)COC[C@H]4C)c(C=O)nc32)ncc1C#N	Homo sapiens	CHEMBL3888056	cell-based format