3D structures mapped by conservation among orthologs

[ Domain: "HD-domain/PDEase-like" // PDEase_I ]

 PyMOL session

[ Domain: "sensor domains" // GAF ]

 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
CHEMBL4071033		IC50	=	0.06	nM	438.36	Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C(F)F)c2c(=O)[nH]1	Homo sapiens	CHEMBL4049137	single protein format
CHEMBL4077126		IC50	=	0.16	nM	416.41	Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(C)c2c(=O)[nH]1	Homo sapiens	CHEMBL4049137	single protein format
CHEMBL4076642		IC50	=	0.2	nM	432.41	Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(CO)c2c(=O)[nH]1	Homo sapiens	CHEMBL4049137	single protein format
CHEMBL3693359		IC50	=	0.2	nM	435.92	Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(C4(O)CCCOC4)ccc3Cl)nnc12	Homo sapiens	CHEMBL3706318	cell-based format
CHEMBL4092829		IC50	=	0.23	nM	424.33	Cc1nn2c(-c3c(C)n[nH]c3-c3ccc(C(F)(F)F)cc3)nc(C(F)F)c2c(=O)[nH]1	Homo sapiens	CHEMBL4049137	single protein format
CHEMBL2313250		IC50	=	0.28	nM	400.27	CCNC(=O)c1ccc2nc(C)c3nnc(-c4c(Cl)cccc4Cl)n3c2c1	Homo sapiens	CHEMBL2320477	cell-based format
CHEMBL4062397		IC50	=	0.3	nM	418.38	Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1	Homo sapiens	CHEMBL4049137	single protein format
CHEMBL3655786		IC50	=	0.303	nM	413.41	Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CCC3)ncnn12	Homo sapiens	CHEMBL3705549	single protein format
CHEMBL2313258		IC50	=	0.38	nM	427.9	Cc1nc2ccc(C(=O)NCc3ccccc3)cc2n2c(-c3ccccc3Cl)nnc12	Homo sapiens	CHEMBL2320477	cell-based format
CHEMBL2313231		IC50	=	0.42	nM	428.88	Cc1nc2ccc(C(=O)NCc3ccccn3)cc2n2c(-c3ccccc3Cl)nnc12	Homo sapiens	CHEMBL2320477	cell-based format
CHEMBL2313263		IC50	=	0.47	nM	450.93	Cc1nc2ccc(C(=O)NCCN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12	Homo sapiens	CHEMBL2320477	cell-based format
CHEMBL5268162		IC50	=	0.51	nM	489.46	Cc1ncn(-c2nc3c(C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O)cnn3cc2C)n1	Homo sapiens	CHEMBL5226640	single protein format
CHEMBL3655788		IC50	=	0.517	nM	373.46	CCc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)cc1	Homo sapiens	CHEMBL3705549	single protein format
CHEMBL2381188		IC50	=	0.53	nM	431.4	Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12	Homo sapiens	CHEMBL2384422	cell-based format
CHEMBL2381186		IC50	=	0.58	nM	389.46	COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(C)c1	Homo sapiens	CHEMBL2384422	cell-based format
CHEMBL4794209		IC50	=	0.6	nM	411.41	C[C@@H]1CCN(C(=O)c2ccc3occc3c2)C[C@H]1c1cc(C(F)F)nc2ncnn12	Homo sapiens	CHEMBL4672632	cell-based format
CHEMBL4160171		IC50	=	0.6	nM	402.38	Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C)c2c(=O)[nH]1	Homo sapiens	CHEMBL4144777	single protein format
CHEMBL2313247		IC50	=	0.6	nM	365.82	CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1	Homo sapiens	CHEMBL2320477	cell-based format
CHEMBL4060569		IC50	=	0.61	nM	458.37	COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1	Homo sapiens	CHEMBL4041342	cell-based format
CHEMBL3655826		IC50	=	0.761	nM	409.88	COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(Cl)c1	Homo sapiens	CHEMBL3705549	single protein format