Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 4966   

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
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84475 (Bi-substrate Inhibitor, 1a) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)N(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG MMDB PC cid PC sid UniChem Similars	MMDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84476 (Bi-substrate Inhibitor, 1b) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccc(F)cc2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C25H23FN6O6/c26-14-5-3-12(4-6-14)13-8-15(19(34)16(33)9-13)24(37)28-7-1-2-17-20(35)21(36)25(38-17)32-11-31-18-22(27)29-10-30-23(18)32/h1-6,8-11,17,20-21,25,33-36H,7H2,(H,28,37)(H2,27,29,30)/b2-1+/t17-,20-,21-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84477 (Bi-substrate Inhibitor, 1c) Show SMILES Cc1ccc(cc1)-c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C26H26N6O6/c1-13-4-6-14(7-5-13)15-9-16(20(34)17(33)10-15)25(37)28-8-2-3-18-21(35)22(36)26(38-18)32-12-31-19-23(27)29-11-30-24(19)32/h2-7,9-12,18,21-22,26,33-36H,8H2,1H3,(H,28,37)(H2,27,29,30)/b3-2+/t18-,21-,22-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84478 (Bi-substrate Inhibitor, 1d) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccncc2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C24H23N7O6/c25-21-17-22(29-10-28-21)31(11-30-17)24-20(35)19(34)16(37-24)2-1-5-27-23(36)14-8-13(9-15(32)18(14)33)12-3-6-26-7-4-12/h1-4,6-11,16,19-20,24,32-35H,5H2,(H,27,36)(H2,25,28,29)/b2-1+/t16-,19-,20-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84479 (Bi-substrate Inhibitor, 1e) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2nccs2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C22H21N7O6S/c23-18-14-19(27-8-26-18)29(9-28-14)22-17(33)16(32)13(35-22)2-1-3-24-20(34)11-6-10(7-12(30)15(11)31)21-25-4-5-36-21/h1-2,4-9,13,16-17,22,30-33H,3H2,(H,24,34)(H2,23,26,27)/b2-1+/t13-,16-,17-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84480 (Bi-substrate Inhibitor, 1f) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(Br)cc(O)c2O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H19BrN6O6/c20-8-4-9(13(28)10(27)5-8)18(31)22-3-1-2-11-14(29)15(30)19(32-11)26-7-25-12-16(21)23-6-24-17(12)26/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,22,31)(H2,21,23,24)/b2-1+/t11-,14-,15-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84481 (Bi-substrate Inhibitor, 1g) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2nc3ccccc3s2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C26H23N7O6S/c27-22-18-23(30-10-29-22)33(11-31-18)26-21(37)20(36)16(39-26)5-3-7-28-24(38)13-8-12(9-15(34)19(13)35)25-32-14-4-1-2-6-17(14)40-25/h1-6,8-11,16,20-21,26,34-37H,7H2,(H,28,38)(H2,27,29,30)/b5-3+/t16-,20-,21-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84482 (Bi-substrate Inhibitor, 1h) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C#N)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C20H19N7O6/c21-6-9-4-10(14(29)11(28)5-9)19(32)23-3-1-2-12-15(30)16(31)20(33-12)27-8-26-13-17(22)24-7-25-18(13)27/h1-2,4-5,7-8,12,15-16,20,28-31H,3H2,(H,23,32)(H2,22,24,25)/b2-1+/t12-,15-,16-,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84483 (Bi-substrate Inhibitor, 1i) Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C27H26N5O8/c1-13-4-6-14(7-5-13)20(34)15-9-16(21(35)17(33)10-15)25(38)29-8-2-3-18-22(36)23(37)27(39-18)40-12-32-19-24(28)30-11-31-26(19)40/h2-7,9-12,18,22-23,27,33,35-37H,8H2,1H3,(H,29,38)(H2,28,30,31)/b3-2+/t18-,22-,23-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84484 (Bi-substrate Inhibitor, 1j) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(F)(F)F)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C20H19F3N5O7/c21-20(22,23)8-4-9(13(30)10(29)5-8)17(33)25-3-1-2-11-14(31)15(32)19(34-11)35-7-28-12-16(24)26-6-27-18(12)35/h1-2,4-7,11,14-15,19,29-32H,3H2,(H,25,33)(H2,24,26,27)/b2-1+/t11-,14-,15-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84485 (Bi-substrate Inhibitor, 1k) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(=O)C(F)(F)F)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C21H19F3N5O8/c22-21(23,24)16(34)8-4-9(13(31)10(30)5-8)18(35)26-3-1-2-11-14(32)15(33)20(36-11)37-7-29-12-17(25)27-6-28-19(12)37/h1-2,4-7,11,14-15,20,30-33H,3H2,(H,26,35)(H2,25,27,28)/b2-1+/t11-,14-,15-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84486 (Bi-substrate Inhibitor, 1l) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(=O)c2ccncc2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C25H23N6O8/c26-22-17-24(30-10-29-22)39(11-31-17)25-21(36)20(35)16(38-25)2-1-5-28-23(37)14-8-13(9-15(32)19(14)34)18(33)12-3-6-27-7-4-12/h1-4,6-11,16,20-21,25,32,34-36H,5H2,(H,28,37)(H2,26,29,30)/b2-1+/t16-,20-,21-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84487 (Bi-substrate Inhibitor, 1m) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(Cl)cc(O)c2O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H19ClN5O7/c20-8-4-9(13(27)10(26)5-8)17(30)22-3-1-2-11-14(28)15(29)19(31-11)32-7-25-12-16(21)23-6-24-18(12)32/h1-2,4-7,11,14-15,19,26-29H,3H2,(H,22,30)(H2,21,23,24)/b2-1+/t11-,14-,15-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84488 (Bi-substrate Inhibitor, 1n) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(=O)C2CCCCC2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C26H30N5O8/c27-23-18-25(30-11-29-23)39(12-31-18)26-22(36)21(35)17(38-26)7-4-8-28-24(37)15-9-14(10-16(32)20(15)34)19(33)13-5-2-1-3-6-13/h4,7,9-13,17,21-22,26,32,34-36H,1-3,5-6,8H2,(H,28,37)(H2,27,29,30)/b7-4+/t17-,21-,22-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84489 (Bi-substrate Inhibitor, 1o) Show SMILES CN(C)C(=O)\C=C\c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C24H27N6O8/c1-30(2)16(32)6-5-12-8-13(18(33)14(31)9-12)22(36)26-7-3-4-15-19(34)20(35)24(37-15)38-11-29-17-21(25)27-10-28-23(17)38/h3-6,8-11,15,19-20,24,31,33-35H,7H2,1-2H3,(H,26,36)(H2,25,27,28)/b4-3+,6-5+/t15-,19-,20-,24+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	97	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84490 (Bi-substrate Inhibitor, 1p) Show SMILES Cc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)C1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C25H25N5O10S/c1-13-4-6-14(7-5-13)41(36,37)15-9-16(20(32)17(31)10-15)22(33)27-8-2-3-18-38-25(24(34)40(18)35)39-12-30-19-21(26)28-11-29-23(19)39/h2-7,9-12,18,24-25,31-32,34-35H,8H2,1H3,(H,27,33)(H2,26,28,29)/b3-2+/t18-,24+,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	213	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84491 (Bi-substrate Inhibitor, 1q) Show SMILES Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NC\C=C\[C@H]2O[C@H]([C@H](O)C2O)n2cnc3c(N)ncnc23)cc1 |r| Show InChI InChI=1S/C26H27N5O8/c1-14-4-6-15(7-5-14)9-16-10-17(21(33)18(32)11-16)23(34)28-8-2-3-19-37-26(25(35)39(19)36)38-13-31-20-22(27)29-12-30-24(20)38/h2-7,10-13,19,25-26,32-33,35-36H,8-9H2,1H3,(H,28,34)(H2,27,29,30)/b3-2+/t19-,25+,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	608	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84492 (Bi-substrate Inhibitor, 1r) Show SMILES CC(C)c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)C1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C21H25N5O8/c1-10(2)11-6-12(16(28)13(27)7-11)18(29)23-5-3-4-14-32-21(20(30)34(14)31)33-9-26-15-17(22)24-8-25-19(15)33/h3-4,6-10,14,20-21,27-28,30-31H,5H2,1-2H3,(H,23,29)(H2,22,24,25)/b4-3+/t14-,20+,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.37E+3	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84493 (Bi-substrate Inhibitor, 1s) Show SMILES CN(C)C(=O)c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)C1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C21H24N6O9/c1-27(2)19(31)10-6-11(15(29)12(28)7-10)17(30)23-5-3-4-13-34-21(20(32)36(13)33)35-9-26-14-16(22)24-8-25-18(14)35/h3-4,6-9,13,20-21,28-29,32-33H,5H2,1-2H3,(H,23,30)(H2,22,24,25)/b4-3+/t13-,20+,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84494 (Bi-substrate Inhibitor, 1t) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cccc(O)c2O)C(O)[C@H]1O |r| Show InChI InChI=1S/C18H19N5O8/c19-14-12-16(22-7-21-14)30(8-23-12)18-17(27)31(28)11(29-18)5-2-6-20-15(26)9-3-1-4-10(24)13(9)25/h1-5,7-8,11,17-18,24-25,27-28H,6H2,(H,20,26)(H2,19,21,22)/b5-2+/t11-,17+,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair