3D structures mapped by conservation among orthologs

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

 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
CHEMBL127944		IC50	=	0.07	nM	341.37	O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1	Homo sapiens	CHEMBL763044	cell-based format
CHEMBL382168		IC50	=	0.1	nM	540.69	CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1	Homo sapiens	CHEMBL866234	single protein format
CHEMBL380321		IC50	=	0.1	nM	574.71	CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1	Homo sapiens	CHEMBL866234	single protein format
CHEMBL3676245		IC50	=	0.1	nM	488.38	COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NC4CCCC4)CC3)nc12	Homo sapiens	CHEMBL3706019	single protein format
CHEMBL377709		IC50	=	0.1	nM	593.77	CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1	Homo sapiens	CHEMBL866234	single protein format
CHEMBL2402362		IC50	=	0.15	nM	313.37	CNc1nc(NC2(C#N)CCCCC2C)nc(-n2cncn2)n1	Homo sapiens	CHEMBL2406783	cell-based format
CHEMBL381681		IC50	=	0.16	nM	509.63	Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1	Homo sapiens	CHEMBL860119	single protein format
CHEMBL514564		IC50	=	0.17	nM	529.38	CC(=O)c1cccc(-c2cccc(-n3cc(C(=O)Nc4nccc(Cl)c4Cl)c(=O)c4cccnc43)c2)c1	Homo sapiens	CHEMBL984533	cell-based format
CHEMBL3676246		IC50	=	0.2	nM	462.34	COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NC(C)C)CC3)nc12	Homo sapiens	CHEMBL3706019	single protein format
CHEMBL339083		IC50	=	0.2	nM	337.39	[N-]=[N+]=Nc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1	Homo sapiens	CHEMBL763044	cell-based format
CHEMBL3676244		IC50	=	0.2	nM	490.39	COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NCC(C)(C)C)CC3)nc12	Homo sapiens	CHEMBL3706019	single protein format
CHEMBL2402363		IC50	=	0.2	nM	313.37	CNc1nc(NC2(C#N)CCCC(C)C2)nc(-n2cncn2)n1	Homo sapiens	CHEMBL2406783	cell-based format
CHEMBL197392		IC50	=	0.2	nM	518.68	Cc1ccc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)nc1	Homo sapiens	CHEMBL860119	single protein format
CHEMBL383225		IC50	=	0.2	nM	559.69	CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1	Homo sapiens	CHEMBL866234	single protein format
CHEMBL3694420		IC50	=	0.25	nM	386.6	CC(=O)CCCOc1nc(Oc2ccc3c(c2)COB3O)c(C#N)cc1Cl	Homo sapiens	CHEMBL3706263	cell-based format
CHEMBL197386		IC50	=	0.3	nM	471.58	CC(C)c1cc(-c2cccc(/C=C(/C(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1	Homo sapiens	CHEMBL860119	single protein format
CHEMBL165889		IC50	=	0.3	nM	541.55	C[C@H](c1ccccc1)N(C)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1	Homo sapiens	CHEMBL765476	cell-based format
CHEMBL206968		IC50	=	0.3	nM	564.67	Cc1cc(C(=O)N(Cc2cccc(-c3cc(C(C)(C)C#N)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)no1	Homo sapiens	CHEMBL866234	single protein format
CHEMBL371089		IC50	=	0.3	nM	512.68	CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1	Homo sapiens	CHEMBL860119	single protein format
CHEMBL418416		IC50	=	0.3	nM	459.59	CCNC(=O)Nc1cccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1	Homo sapiens	CHEMBL765482	single protein format