Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 816   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM50166893 (2-(3,4-Dimethoxy-benzyl)-7-[(R)-1-((R)-1-hydroxy-e...) Show SMILES COc1ccc(Cc2nn3c(nc(C)c3c(=O)[nH]2)[C@@H](CCCc2ccccc2)[C@@H](C)O)cc1OC Show InChI InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PDB US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.2	25
INTRA-CELLULAR THERAPIES, INC. US Patent					Assay Description Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...				US Patent US10105349 (2018) BindingDB Entry DOI: 10.7270/Q2QN68T1
					More data for this Ligand-Target Pair				3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM292716 (1-(2-Chloro-5-(cyclobutylmethoxy)phenyl)-8-methoxy...) Show SMILES COc1ccc2[nH]c(=O)c3c(C)nn(-c4cc(OCC5CCC5)ccc4Cl)c3c2n1 Show InChI InChI=1S/C22H21ClN4O3/c1-12-19-21(20-16(24-22(19)28)8-9-18(25-20)29-2)27(26-12)17-10-14(6-7-15(17)23)30-11-13-4-3-5-13/h6-10,13H,3-5,11H2,1-2H3,(H,24,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.90	n/a	n/a	n/a	n/a	7.2	25
INTRA-CELLULAR THERAPIES, INC. US Patent					Assay Description Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...				US Patent US10105349 (2018) BindingDB Entry DOI: 10.7270/Q2QN68T1
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM292715 (1-(5-Butoxy-2-chlorophenyl)-8-methoxy-3-methyl-1H-...) Show SMILES CCCCOc1ccc(Cl)c(c1)-n1nc(C)c2c1c1nc(OC)ccc1[nH]c2=O Show InChI InChI=1S/C21H21ClN4O3/c1-4-5-10-29-13-6-7-14(22)16(11-13)26-20-18(12(2)25-26)21(27)23-15-8-9-17(28-3)24-19(15)20/h6-9,11H,4-5,10H2,1-3H3,(H,23,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.40	n/a	n/a	n/a	n/a	7.2	25
INTRA-CELLULAR THERAPIES, INC. US Patent					Assay Description Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...				US Patent US10105349 (2018) BindingDB Entry DOI: 10.7270/Q2QN68T1
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM292713 (1-(5-Butoxy-2-chlorophenyl)-8-chloro-3-methyl-1H-p...) Show SMILES CCCCOc1ccc(Cl)c(c1)-n1nc(C)c2c1c1nc(Cl)ccc1[nH]c2=O Show InChI InChI=1S/C20H18Cl2N4O2/c1-3-4-9-28-12-5-6-13(21)15(10-12)26-19-17(11(2)25-26)20(27)23-14-7-8-16(22)24-18(14)19/h5-8,10H,3-4,9H2,1-2H3,(H,23,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	7.2	25
INTRA-CELLULAR THERAPIES, INC. US Patent					Assay Description Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...				US Patent US10105349 (2018) BindingDB Entry DOI: 10.7270/Q2QN68T1
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM292714 (1-(5-Butoxy-2-chlorophenyl)-3-methyl-1H-pyrazolo[4...) Show SMILES CCCCOc1ccc(Cl)c(c1)-n1nc(C)c2c1c1ncccc1[nH]c2=O Show InChI InChI=1S/C20H19ClN4O2/c1-3-4-10-27-13-7-8-14(21)16(11-13)25-19-17(12(2)24-25)20(26)23-15-6-5-9-22-18(15)19/h5-9,11H,3-4,10H2,1-2H3,(H,23,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	28	n/a	n/a	n/a	n/a	7.2	25
INTRA-CELLULAR THERAPIES, INC. US Patent					Assay Description Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...				US Patent US10105349 (2018) BindingDB Entry DOI: 10.7270/Q2QN68T1
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM292712 (8-Chloro-1-(2,5-dichlorophenyl)-3-methyl-1H-pyrazo...) Show SMILES Cc1nn(-c2cc(Cl)ccc2Cl)c2c1c(=O)[nH]c1ccc(Cl)nc21 Show InChI InChI=1S/C16H9Cl3N4O/c1-7-13-15(14-10(20-16(13)24)4-5-12(19)21-14)23(22-7)11-6-8(17)2-3-9(11)18/h2-6H,1H3,(H,20,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	73	n/a	n/a	n/a	n/a	7.2	25
INTRA-CELLULAR THERAPIES, INC. US Patent					Assay Description Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...				US Patent US10105349 (2018) BindingDB Entry DOI: 10.7270/Q2QN68T1
					More data for this Ligand-Target Pair