3D structures mapped by conservation among orthologs

[ Domain: "Immunoglobulin/Fibronectin type III/E set domains/PapD-like" // I-set_11 ]

 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
CHEMBL4298138		IC50	=	0.01	nM	355.37	C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1	Homo sapiens	CHEMBL5035183	single protein format
CHEMBL5093999		IC50	=	0.2	nM	408.44	O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CCCCN2c2ccn3ncc1c3n2	Homo sapiens	CHEMBL5035183	single protein format
CHEMBL5080010		IC50	=	0.2	nM	410.41	O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2COCCN2c2ccn3ncc1c3n2	Homo sapiens	CHEMBL5035183	single protein format
CHEMBL5070835		IC50	=	0.2	nM	409.43	O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CNCCN2c2ccn3ncc1c3n2	Homo sapiens	CHEMBL5035183	single protein format
CHEMBL4864729		IC50	=	0.21	nM	526.07	CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1	Homo sapiens	CHEMBL5053827	single protein format
CHEMBL388978		IC50	=	0.22	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328639	single protein format
CHEMBL4297627		IC50	=	0.5	nM	380.43	C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1	Homo sapiens	CHEMBL5035183	single protein format
CHEMBL3673452		IC50	=	0.503	nM	470.53	COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc2OC)cc1	Homo sapiens	CHEMBL3705946	assay format
CHEMBL1980995		IC50	=	0.525	nM	466.54	CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL3707708	single protein format
CHEMBL5176837		IC50	=	0.7	nM	389.46	COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1	Homo sapiens	CHEMBL5150854	single protein format
CHEMBL3545365		IC50	=	0.83	nM	510.47	O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1	Homo sapiens	CHEMBL3857928	single protein format
CHEMBL4790022		IC50	=	1.0	nM	448.91	CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2c(N)ncnc21	Homo sapiens	CHEMBL4681386	cell-based format
CHEMBL3582441		IC50	<	1.0	nM	501.57	O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1	Homo sapiens	CHEMBL3582856	cell-based format
CHEMBL3582439		IC50	=	1.0	nM	359.41	Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1	Homo sapiens	CHEMBL3582856	cell-based format
CHEMBL4211921		IC50	=	1.0	nM	489.45	Cn1cc(-c2ccc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)c(C(N)=O)n2)cn1	Homo sapiens	CHEMBL4195801	cell-based format
CHEMBL4856292		IC50	=	1.0	nM	428.44	O=C(Nc1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1	Homo sapiens	CHEMBL4840466	cell-based format
CHEMBL3666254		IC50	=	1.0	nM	448.91	CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cnc(N)nc21	Homo sapiens	CHEMBL4681386	cell-based format
CHEMBL4210892		IC50	=	1.1	nM	521.47	Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1	Homo sapiens	CHEMBL4195801	cell-based format
CHEMBL3671311		IC50	=	1.585	nM	542.54	C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O	Homo sapiens	CHEMBL3707708	single protein format
CHEMBL4787950		IC50	=	1.9	nM	347.37	Fc1cc(F)cc(Cc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1	Homo sapiens	CHEMBL4772614	single protein format