Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50045066   

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
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM14361 ((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...) Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1 Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid...				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM14361 ((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...) Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1 Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM50044116 (CHEMBL3331578) Show SMILES CCCCC[C@H](OC(C)=O)\C=C\[C@H]1[C@@H](C[C@H](OC(C)=O)[C@@H]1C\C=C/CCCC(=O)OC)OC(C)=O |r| Show InChI InChI=1S/C27H42O8/c1-6-7-10-13-22(33-19(2)28)16-17-24-23(14-11-8-9-12-15-27(31)32-5)25(34-20(3)29)18-26(24)35-21(4)30/h8,11,16-17,22-26H,6-7,9-10,12-15,18H2,1-5H3/b11-8-,17-16+/t22-,23+,24+,25-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid...				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM50044119 (CHEMBL3331573) Show SMILES CCC(CC[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)\C=C\[C@H]1[C@@H](C[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@@H]1C\C=C/CCCC(=O)OC)OC(C)=O)OC(C)=O |r| Show InChI InChI=1S/C45H54F6O12/c1-7-33(60-29(2)52)24-25-34(62-40(55)42(58-5,44(46,47)48)31-18-12-10-13-19-31)26-27-36-35(22-16-8-9-17-23-39(54)57-4)38(28-37(36)61-30(3)53)63-41(56)43(59-6,45(49,50)51)32-20-14-11-15-21-32/h8,10-16,18-21,26-27,33-38H,7,9,17,22-25,28H2,1-6H3/b16-8-,27-26+/t33?,34-,35+,36+,37+,38-,42+,43+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid...				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM50044125 (CHEMBL3331559) Show SMILES CCC(CC[C@H](OC(C)=O)\C=C\[C@H]1[C@@H](C[C@H](OC(C)=O)[C@@H]1C\C=C/CCCC(=O)OC)OC(C)=O)OC(C)=O |r| Show InChI InChI=1S/C29H44O10/c1-7-23(36-19(2)30)14-15-24(37-20(3)31)16-17-26-25(12-10-8-9-11-13-29(34)35-6)27(38-21(4)32)18-28(26)39-22(5)33/h8,10,16-17,23-28H,7,9,11-15,18H2,1-6H3/b10-8-,17-16+/t23?,24-,25+,26+,27-,28+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid...				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM50044118 (CHEMBL3331576) Show SMILES CCCCC[C@H](OC(C)=O)\C=C\[C@H]1[C@H](O)C[C@H](OC(C)=O)[C@@H]1C\C=C/CCCC(=O)OC |r| Show InChI InChI=1S/C25H40O7/c1-5-6-9-12-20(31-18(2)26)15-16-21-22(24(17-23(21)28)32-19(3)27)13-10-7-8-11-14-25(29)30-4/h7,10,15-16,20-24,28H,5-6,8-9,11-14,17H2,1-4H3/b10-7-,16-15+/t20-,21+,22+,23+,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid...				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM50044117 (CHEMBL3331577) Show SMILES CCCCC[C@H](OC(C)=O)\C=C\[C@H]1[C@@H](C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC)OC(C)=O |r| Show InChI InChI=1S/C25H40O7/c1-5-6-9-12-20(31-18(2)26)15-16-22-21(23(28)17-24(22)32-19(3)27)13-10-7-8-11-14-25(29)30-4/h7,10,15-16,20-24,28H,5-6,8-9,11-14,17H2,1-4H3/b10-7-,16-15+/t20-,21+,22+,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid...				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM50044120 (CHEMBL3331572) Show SMILES CCC(CC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)\C=C\[C@H]1[C@@H](C[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@@H]1C\C=C/CCCC(=O)OC)OC(C)=O)OC(C)=O |r| Show InChI InChI=1S/C45H54F6O12/c1-7-33(60-29(2)52)24-25-34(62-40(55)42(58-5,44(46,47)48)31-18-12-10-13-19-31)26-27-36-35(22-16-8-9-17-23-39(54)57-4)38(28-37(36)61-30(3)53)63-41(56)43(59-6,45(49,50)51)32-20-14-11-15-21-32/h8,10-16,18-21,26-27,33-38H,7,9,17,22-25,28H2,1-6H3/b16-8-,27-26+/t33?,34-,35+,36+,37+,38-,42-,43-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid...				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM50044121 (CHEMBL3331570) Show SMILES CCCCC[C@H](OC(C)=O)\C=C\[C@H]1[C@@H](C[C@H](O)[C@@H]1\C=C\CCCCC(=O)OC)OC(C)=O |r| Show InChI InChI=1S/C25H40O7/c1-5-6-9-12-20(31-18(2)26)15-16-22-21(23(28)17-24(22)32-19(3)27)13-10-7-8-11-14-25(29)30-4/h10,13,15-16,20-24,28H,5-9,11-12,14,17H2,1-4H3/b13-10+,16-15+/t20-,21+,22+,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid...				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM50044124 (CHEMBL3331563) Show SMILES CCC(=O)CC[C@H](OC(C)=O)\C=C\[C@H]1[C@@H](C[C@H](OC(C)=O)[C@@H]1C\C=C/CCCC(=O)OC)OC(C)=O |r| Show InChI InChI=1S/C27H40O9/c1-6-21(31)13-14-22(34-18(2)28)15-16-24-23(11-9-7-8-10-12-27(32)33-5)25(35-19(3)29)17-26(24)36-20(4)30/h7,9,15-16,22-26H,6,8,10-14,17H2,1-5H3/b9-7-,16-15+/t22-,23+,24+,25-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.06E+4	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid...				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM50044123 (CHEMBL3331566) Show SMILES CCC(=O)CC[C@H](OC(C)=O)\C=C\[C@H]1[C@@H](C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC)OC(C)=O |r| Show InChI InChI=1S/C25H38O8/c1-5-19(28)12-13-20(32-17(2)26)14-15-22-21(23(29)16-24(22)33-18(3)27)10-8-6-7-9-11-25(30)31-4/h6,8,14-15,20-24,29H,5,7,9-13,16H2,1-4H3/b8-6-,15-14+/t20-,21+,22+,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.21E+4	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid...				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM50044122 (CHEMBL3331568) Show SMILES CCC(=O)CC[C@H](OC(C)=O)\C=C\[C@H]1[C@@H](C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O)OC(C)=O |r| Show InChI InChI=1S/C24H36O8/c1-4-18(27)11-12-19(31-16(2)25)13-14-21-20(9-7-5-6-8-10-24(29)30)22(28)15-23(21)32-17(3)26/h5,7,13-14,19-23,28H,4,6,8-12,15H2,1-3H3,(H,29,30)/b7-5-,14-13+/t19-,20+,21+,22-,23+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of human PDE4D2 catalytic domain (86 to 413 amino acids) expressed in Escherichia coli strain BL21 after 15 mins using [3H]-cAMP by liquid...				J. Nat. Prod. 77: 1928-36 (2014) Article DOI: 10.1021/np500394d BindingDB Entry DOI: 10.7270/Q20866X7
					More data for this Ligand-Target Pair