3D structures mapped by conservation among orthologs

[ Domain: "Phosphodiesterase 4 upstream conserved regions (UCR)" // KOG3689 ]

 PyMOL session

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

 PyMOL session

[ Domain: "HD-domain/PDEase-like" // KOG3689 ]

 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
CHEMBL4744560		IC50	=	0.01	nM	510.47	COc1ccc(-c2nc(C(=O)NCc3coc4ccccc34)c([C@@H](C)N)o2)c2ccc(C(F)(F)F)nc12	Homo sapiens	CHEMBL4725694	single protein format
CHEMBL1830791		IC50	=	0.02	nM	520.42	CC1(C)CCc2c(Nc3c(Cl)cncc3Cl)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1	Homo sapiens	CHEMBL1833210	single protein format
CHEMBL3952586		IC50	=	0.03	nM	563.45	CCn1nc(-c2cccc(-c3cccc(C(=O)NC4CC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O	Homo sapiens	CHEMBL3863950	single protein format
CHEMBL2012227		IC50	=	0.03	nM	522.89	COc1ccc(-c2nc(C(=O)NCc3c(F)cccc3Cl)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12	Homo sapiens	CHEMBL2015120	single protein format
CHEMBL380321		IC50	=	0.03	nM	574.71	CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1	Homo sapiens	CHEMBL866912	single protein format
CHEMBL3746046		IC50	=	0.03	nM	440.31	Cc1c(S(C)(=O)=O)nn2c(Nc3cc(Cl)cc(Cl)c3)c3c(nc12)CCNC3=O	Homo sapiens	CHEMBL3750622	cell-based format
CHEMBL3974515		IC50	=	0.04	nM	514.34	CCn1nc(-c2cccc(-c3ccc(O)cc3F)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O	Homo sapiens	CHEMBL3863950	single protein format
CHEMBL2012232		IC50	=	0.04	nM	524.42	COc1ccc(-c2nc(C(=O)NCc3c(F)cc(F)cc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12	Homo sapiens	CHEMBL2015120	single protein format
CHEMBL3950249		IC50	=	0.04	nM	538.39	CCn1nc(-c2cccc(-c3cccc(CC(=O)O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O	Homo sapiens	CHEMBL3863950	single protein format
CHEMBL4095320		IC50	=	0.045	nM	541.61	O=C(NC1CC1)c1cccc(-c2cccc(-c3cc(Nc4cccc5c4ccc[n+]5[O-])c4c(n3)CCNC4=O)c2)c1	Homo sapiens	CHEMBL4038064	single protein format
CHEMBL3980193		IC50	=	0.05	nM	594.5	CCn1nc(-c2cccc(-c3cccc(C(=O)NCCN(C)C)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O	Homo sapiens	CHEMBL3863950	single protein format
CHEMBL2012226		IC50	=	0.05	nM	506.43	COc1ccc(-c2nc(C(=O)NCc3c(F)cccc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12	Homo sapiens	CHEMBL2015120	single protein format
CHEMBL5268572		IC50	=	0.05	nM	346.17	CCCOc1nc(-c2cncc(C3COB(O)C3)c2)c(F)cc1OC	Homo sapiens	CHEMBL5232718	assay format
CHEMBL3958944		IC50	=	0.05	nM	523.38	CCn1nc(-c2cccc(-c3cccc(C(N)=O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O	Homo sapiens	CHEMBL3863950	single protein format
CHEMBL3892121		IC50	=	0.05	nM	538.39	CCn1nc(-c2cccc(-c3ccc(CC(=O)O)cc3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O	Homo sapiens	CHEMBL3863950	single protein format
CHEMBL3920544		IC50	=	0.06	nM	514.34	CCn1nc(-c2cccc(-c3ccc(O)c(F)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O	Homo sapiens	CHEMBL3863950	single protein format
CHEMBL2012228		IC50	=	0.06	nM	506.43	COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12	Homo sapiens	CHEMBL2015120	single protein format
CHEMBL3889823		IC50	=	0.06	nM	496.35	CCn1nc(-c2cccc(-c3ccc(O)cc3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O	Homo sapiens	CHEMBL3863950	single protein format
CHEMBL2337964		IC50	=	0.064	nM	584.6	COc1ccc(C2=NN(CCCCOc3cccc(C4=NNC(=O)C4(C)C)c3)C(=O)CC2C)c2cc(C(F)(F)F)nn12	Homo sapiens	CHEMBL2343516	single protein format
CHEMBL381681		IC50	=	0.07	nM	509.63	Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1	Homo sapiens	CHEMBL860120	single protein format