Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 8880   

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
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Homo sapiens (Human))	BDBM247206 (US10513524, Compound (P4) | US11608342, Compound (...) Show SMILES Fc1ccc(COC2CN(Cc3nn4c(ncc4c(=O)[nH]3)C3CCOCC3)C2)cc1 Show InChI InChI=1S/C21H24FN5O3/c22-16-3-1-14(2-4-16)13-30-17-10-26(11-17)12-19-24-21(28)18-9-23-20(27(18)25-19)15-5-7-29-8-6-15/h1-4,9,15,17H,5-8,10-13H2,(H,24,25,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
H. LUNDBECK A/S US Patent					Assay Description A PDE9 assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (...				US Patent US10513524 (2019) BindingDB Entry DOI: 10.7270/Q2G44SNW
					More data for this Ligand-Target Pair
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Homo sapiens (Human))	BDBM247220 (US10513524, Compound (P2) | US9434733, 2-[[3-(3-py...) Show SMILES O=c1[nH]c(CN2CC(C2)Oc2cccnc2)nn2c(ncc12)C1CCOCC1 Show InChI InChI=1S/C19H22N6O3/c26-19-16-9-21-18(13-3-6-27-7-4-13)25(16)23-17(22-19)12-24-10-15(11-24)28-14-2-1-5-20-8-14/h1-2,5,8-9,13,15H,3-4,6-7,10-12H2,(H,22,23,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
H. LUNDBECK A/S US Patent					Assay Description A PDE9 assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (...				US Patent US10513524 (2019) BindingDB Entry DOI: 10.7270/Q2G44SNW
					More data for this Ligand-Target Pair
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Homo sapiens (Human))	BDBM426311 (US10513524, Compound (P1)) Show SMILES Fc1ccc(cc1)-c1ncc2n1nc(CN1CC(C1)Oc1ccncc1)[nH]c2=O Show InChI InChI=1S/C20H17FN6O2/c21-14-3-1-13(2-4-14)19-23-9-17-20(28)24-18(25-27(17)19)12-26-10-16(11-26)29-15-5-7-22-8-6-15/h1-9,16H,10-12H2,(H,24,25,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
H. LUNDBECK A/S US Patent					Assay Description A PDE9 assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (...				US Patent US10513524 (2019) BindingDB Entry DOI: 10.7270/Q2G44SNW
					More data for this Ligand-Target Pair
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Homo sapiens (Human))	BDBM426313 (US10513524, Compound (P3 | US11608342, Compound (P...) Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(ncc2c(=O)[nH]1)C1CCOCC1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
H. LUNDBECK A/S US Patent					Assay Description A PDE9 assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (...				US Patent US10513524 (2019) BindingDB Entry DOI: 10.7270/Q2G44SNW
					More data for this Ligand-Target Pair
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Homo sapiens (Human))	BDBM50397838 (CHEMBL2179105 | PF-04447943 | US10513524, Referenc...) Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r| Show InChI InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
H. LUNDBECK A/S US Patent					Assay Description A PDE9 assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (...				US Patent US10513524 (2019) BindingDB Entry DOI: 10.7270/Q2G44SNW
					More data for this Ligand-Target Pair				3D Structure (crystal)