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Compile Data Set for Download or QSAR

Found 478 hits with Last Name = 'ishii' and Initial = 'y'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244370
PNG
((7R,9S)-7-((4-(2,6-dichlorophenyl)piperidin-1-yl)m...)
Show SMILES O[C@H]1C[C@H](CN2CCC(CC2)c2c(Cl)cccc2Cl)CCc2cccnc12 |r|
Show InChI InChI=1S/C22H26Cl2N2O/c23-18-4-1-5-19(24)21(18)16-8-11-26(12-9-16)14-15-6-7-17-3-2-10-25-22(17)20(27)13-15/h1-5,10,15-16,20,27H,6-9,11-14H2/t15-,20+/m1/s1
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0.470n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244371
PNG
((7R,9S)-7-((4-(2-chlorophenyl)piperidin-1-yl)methy...)
Show SMILES O[C@H]1C[C@H](CN2CCC(CC2)c2ccccc2Cl)CCc2cccnc12 |r|
Show InChI InChI=1S/C22H27ClN2O/c23-20-6-2-1-5-19(20)17-9-12-25(13-10-17)15-16-7-8-18-4-3-11-24-22(18)21(26)14-16/h1-6,11,16-17,21,26H,7-10,12-15H2/t16-,21+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123720
PNG
(2,3-Dihydro-1H-cyclopenta[a]naphthalene-2-carboxyl...)
Show SMILES COc1ccc(cc1OC)-c1cc(NC(=O)C2Cc3ccc4ccccc4c3C2)[nH]n1
Show InChI InChI=1S/C25H23N3O3/c1-30-22-10-9-17(13-23(22)31-2)21-14-24(28-27-21)26-25(29)18-11-16-8-7-15-5-3-4-6-19(15)20(16)12-18/h3-10,13-14,18H,11-12H2,1-2H3,(H2,26,27,28,29)
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2.80n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50243726
PNG
((7R,9S)-7-(((3S,4R)-3-methyl-4-o-tolylpiperidin-1-...)
Show SMILES C[C@@H]1CN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC[C@H]1c1ccccc1C |r|
Show InChI InChI=1S/C24H32N2O/c1-17-6-3-4-8-21(17)22-11-13-26(15-18(22)2)16-19-9-10-20-7-5-12-25-24(20)23(27)14-19/h3-8,12,18-19,22-23,27H,9-11,13-16H2,1-2H3/t18-,19-,22-,23+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123724
PNG
(2,3-Dihydro-1H-cyclopenta[a]naphthalene-2-carboxyl...)
Show SMILES CCc1cc(ccn1)-c1cc(NC(=O)C2Cc3ccc4ccccc4c3C2)[nH]n1
Show InChI InChI=1S/C24H22N4O/c1-2-19-12-17(9-10-25-19)22-14-23(28-27-22)26-24(29)18-11-16-8-7-15-5-3-4-6-20(15)21(16)13-18/h3-10,12,14,18H,2,11,13H2,1H3,(H2,26,27,28,29)
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3.5n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50243729
PNG
((7R,9S)-7-(((3S,4S)-4-(4-fluoro-2-methylphenyl)-3-...)
Show SMILES Cc1cc(F)ccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O |r|
Show InChI InChI=1S/C23H29FN2O2/c1-15-11-18(24)6-7-19(15)20-8-10-26(14-22(20)28)13-16-4-5-17-3-2-9-25-23(17)21(27)12-16/h2-3,6-7,9,11,16,20-22,27-28H,4-5,8,10,12-14H2,1H3/t16-,20+,21+,22-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50243727
PNG
((7R,9S)-7-(((3S,4R)-3-(hydroxymethyl)-4-o-tolylpip...)
Show SMILES Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO |r|
Show InChI InChI=1S/C24H32N2O2/c1-17-5-2-3-7-21(17)22-10-12-26(15-20(22)16-27)14-18-8-9-19-6-4-11-25-24(19)23(28)13-18/h2-7,11,18,20,22-23,27-28H,8-10,12-16H2,1H3/t18-,20+,22-,23+/m1/s1
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4.30n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50243730
PNG
((7R,9S)-7-(((3R,4R)-4-(2-chloro-4-fluorophenyl)-3-...)
Show SMILES O[C@H]1CN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC[C@@H]1c1ccc(F)cc1Cl |r|
Show InChI InChI=1S/C22H26ClFN2O2/c23-19-11-16(24)5-6-17(19)18-7-9-26(13-21(18)28)12-14-3-4-15-2-1-8-25-22(15)20(27)10-14/h1-2,5-6,8,11,14,18,20-21,27-28H,3-4,7,9-10,12-13H2/t14-,18-,20+,21+/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244296
PNG
((-)-(7R,9S)-7-{[4-(2-Methylphenyl)piperidin-1-yl]m...)
Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1 |r|
Show InChI InChI=1S/C23H30N2O/c1-17-5-2-3-7-21(17)19-10-13-25(14-11-19)16-18-8-9-20-6-4-12-24-23(20)22(26)15-18/h2-7,12,18-19,22,26H,8-11,13-16H2,1H3/t18-,22+/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244297
PNG
(CHEMBL513585 | cis-1-methyl-7-((4-o-tolylpiperidin...)
Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3c(C)cccc3[C@@H](O)C2)CC1 |r|
Show InChI InChI=1S/C25H33NO/c1-18-6-3-4-8-22(18)21-12-14-26(15-13-21)17-20-10-11-23-19(2)7-5-9-24(23)25(27)16-20/h3-9,20-21,25,27H,10-17H2,1-2H3/t20-,25+/m1/s1
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6n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123724
PNG
(2,3-Dihydro-1H-cyclopenta[a]naphthalene-2-carboxyl...)
Show SMILES CCc1cc(ccn1)-c1cc(NC(=O)C2Cc3ccc4ccccc4c3C2)[nH]n1
Show InChI InChI=1S/C24H22N4O/c1-2-19-12-17(9-10-25-19)22-14-23(28-27-22)26-24(29)18-11-16-8-7-15-5-3-4-6-20(15)21(16)13-18/h3-10,12,14,18H,2,11,13H2,1H3,(H2,26,27,28,29)
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7.30n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50073047
PNG
(CHEMBL291666 | N-[5-(3,4-Dimethoxy-phenyl)-1H-pyra...)
Show SMILES COc1ccc(cc1OC)-c1cc(NC(=O)Cc2ccc3ccccc3c2)[nH]n1
Show InChI InChI=1S/C23H21N3O3/c1-28-20-10-9-18(13-21(20)29-2)19-14-22(26-25-19)24-23(27)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11,13-14H,12H2,1-2H3,(H2,24,25,26,27)
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8.30n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50243728
PNG
((7R,9S)-7-(((3S,4S)-3-hydroxy-4-o-tolylpiperidin-1...)
Show SMILES Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O |r|
Show InChI InChI=1S/C23H30N2O2/c1-16-5-2-3-7-19(16)20-10-12-25(15-22(20)27)14-17-8-9-18-6-4-11-24-23(18)21(26)13-17/h2-7,11,17,20-22,26-27H,8-10,12-15H2,1H3/t17-,20+,21+,22-/m1/s1
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10n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123729
PNG
(2,3-Dihydro-1H-cyclopenta[a]naphthalene-2-carboxyl...)
Show SMILES O=C(Nc1cc(n[nH]1)-c1ccncc1)C1Cc2ccc3ccccc3c2C1
Show InChI InChI=1S/C22H18N4O/c27-22(24-21-13-20(25-26-21)15-7-9-23-10-8-15)17-11-16-6-5-14-3-1-2-4-18(14)19(16)12-17/h1-10,13,17H,11-12H2,(H2,24,25,26,27)
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10n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50243887
PNG
((-)-(3R,4R)-4-(2-Chloro-4-fluorophenyl)-3-hydroxy-...)
Show SMILES O[C@H]1CN(C[C@H]2C[C@H](O)c3ncccc3C2)CC[C@@H]1c1ccc(F)cc1Cl |r|
Show InChI InChI=1S/C21H24ClFN2O2/c22-18-10-15(23)3-4-16(18)17-5-7-25(12-20(17)27)11-13-8-14-2-1-6-24-21(14)19(26)9-13/h1-4,6,10,13,17,19-20,26-27H,5,7-9,11-12H2/t13-,17-,19+,20+/m1/s1
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11n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244336
PNG
((6R,8S)-6-((4-o-tolylpiperidin-1-yl)methyl)-5,6,7,...)
Show SMILES Cc1ccccc1C1CCN(C[C@H]2C[C@H](O)c3ncccc3C2)CC1 |r|
Show InChI InChI=1S/C22H28N2O/c1-16-5-2-3-7-20(16)18-8-11-24(12-9-18)15-17-13-19-6-4-10-23-22(19)21(25)14-17/h2-7,10,17-18,21,25H,8-9,11-15H2,1H3/t17-,21+/m1/s1
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11n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244295
PNG
((-)-7-((4-o-tolylpiperidin-1-yl)methyl)-6,7,8,9-te...)
Show SMILES Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1 |r|
Show InChI InChI=1S/C23H30N2O/c1-17-5-2-3-7-21(17)19-10-13-25(14-11-19)16-18-8-9-20-6-4-12-24-23(20)22(26)15-18/h2-7,12,18-19,22,26H,8-11,13-16H2,1H3/t18-,22-/m0/s1
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12n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244295
PNG
((-)-7-((4-o-tolylpiperidin-1-yl)methyl)-6,7,8,9-te...)
Show SMILES Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1 |r|
Show InChI InChI=1S/C23H30N2O/c1-17-5-2-3-7-21(17)19-10-13-25(14-11-19)16-18-8-9-20-6-4-12-24-23(20)22(26)15-18/h2-7,12,18-19,22,26H,8-11,13-16H2,1H3/t18-,22-/m0/s1
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12n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50409778
PNG
(CHEMBL2110162)
Show SMILES OC(=O)CCc1cccc(CC(=O)Nc2cc(n[nH]2)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C20H18ClN3O3/c21-16-7-5-15(6-8-16)17-12-18(24-23-17)22-19(25)11-14-3-1-2-13(10-14)4-9-20(26)27/h1-3,5-8,10,12H,4,9,11H2,(H,26,27)(H2,22,23,24,25)
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16n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244372
PNG
((7R,9S)-7-((4-o-tolylpiperazin-1-yl)methyl)-6,7,8,...)
Show SMILES Cc1ccccc1N1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1 |r|
Show InChI InChI=1S/C22H29N3O/c1-17-5-2-3-7-20(17)25-13-11-24(12-14-25)16-18-8-9-19-6-4-10-23-22(19)21(26)15-18/h2-7,10,18,21,26H,8-9,11-16H2,1H3/t18-,21+/m1/s1
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20n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50243886
PNG
((6R,8S)-6-(((3R,4R)-4-(4-fluoro-2-methylphenyl)-3-...)
Show SMILES Cc1cc(F)ccc1[C@H]1CCN(C[C@H]2C[C@H](O)c3ncccc3C2)C[C@@H]1O |r|
Show InChI InChI=1S/C22H27FN2O2/c1-14-9-17(23)4-5-18(14)19-6-8-25(13-21(19)27)12-15-10-16-3-2-7-24-22(16)20(26)11-15/h2-5,7,9,15,19-21,26-27H,6,8,10-13H2,1H3/t15-,19-,20+,21+/m1/s1
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21n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244334
PNG
((7R)-9-methyl-7-((4-o-tolylpiperidin-1-yl)methyl)-...)
Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C(C)(O)C2)CC1 |r|
Show InChI InChI=1S/C24H32N2O/c1-18-6-3-4-8-22(18)20-11-14-26(15-12-20)17-19-9-10-21-7-5-13-25-23(21)24(2,27)16-19/h3-8,13,19-20,27H,9-12,14-17H2,1-2H3/t19-,24?/m1/s1
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24n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244334
PNG
((7R)-9-methyl-7-((4-o-tolylpiperidin-1-yl)methyl)-...)
Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C(C)(O)C2)CC1 |r|
Show InChI InChI=1S/C24H32N2O/c1-18-6-3-4-8-22(18)20-11-14-26(15-12-20)17-19-9-10-21-7-5-13-25-23(21)24(2,27)16-19/h3-8,13,19-20,27H,9-12,14-17H2,1-2H3/t19-,24?/m1/s1
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24n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123724
PNG
(2,3-Dihydro-1H-cyclopenta[a]naphthalene-2-carboxyl...)
Show SMILES CCc1cc(ccn1)-c1cc(NC(=O)C2Cc3ccc4ccccc4c3C2)[nH]n1
Show InChI InChI=1S/C24H22N4O/c1-2-19-12-17(9-10-25-19)22-14-23(28-27-22)26-24(29)18-11-16-8-7-15-5-3-4-6-20(15)21(16)13-18/h3-10,12,14,18H,2,11,13H2,1H3,(H2,26,27,28,29)
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25n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244335
PNG
((3R)-3-{[4-(2-methylphenyl)piperidin-1-yl]methyl}-...)
Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C3(C2)OCCO3)CC1 |r|
Show InChI InChI=1S/C25H32N2O2/c1-19-5-2-3-7-23(19)21-10-13-27(14-11-21)18-20-8-9-22-6-4-12-26-24(22)25(17-20)28-15-16-29-25/h2-7,12,20-21H,8-11,13-18H2,1H3/t20-/m1/s1
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25n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244373
PNG
((7R,9S)-7-((4-phenylpiperidin-1-yl)methyl)-6,7,8,9...)
Show SMILES O[C@H]1C[C@H](CN2CCC(CC2)c2ccccc2)CCc2cccnc12 |r|
Show InChI InChI=1S/C22H28N2O/c25-21-15-17(8-9-20-7-4-12-23-22(20)21)16-24-13-10-19(11-14-24)18-5-2-1-3-6-18/h1-7,12,17,19,21,25H,8-11,13-16H2/t17-,21+/m1/s1
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30n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123735
PNG
(CHEMBL160443 | Indan-2-carboxylic acid [5-(3,4-dim...)
Show SMILES COc1ccc(cc1OC)-c1cc(NC(=O)C2Cc3ccccc3C2)[nH]n1
Show InChI InChI=1S/C21H21N3O3/c1-26-18-8-7-15(11-19(18)27-2)17-12-20(24-23-17)22-21(25)16-9-13-5-3-4-6-14(13)10-16/h3-8,11-12,16H,9-10H2,1-2H3,(H2,22,23,24,25)
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33n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244333
PNG
((R)-7-((4-o-tolylpiperidin-1-yl)methyl)-5,6,7,8-te...)
Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C(=O)C2)CC1 |r|
Show InChI InChI=1S/C23H28N2O/c1-17-5-2-3-7-21(17)19-10-13-25(14-11-19)16-18-8-9-20-6-4-12-24-23(20)22(26)15-18/h2-7,12,18-19H,8-11,13-16H2,1H3/t18-/m1/s1
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49n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50243797
PNG
((6R,8S)-6-(((3R,4R)-3-hydroxy-4-o-tolylpiperidin-1...)
Show SMILES Cc1ccccc1[C@H]1CCN(C[C@H]2C[C@H](O)c3ncccc3C2)C[C@@H]1O |r|
Show InChI InChI=1S/C22H28N2O2/c1-15-5-2-3-7-18(15)19-8-10-24(14-21(19)26)13-16-11-17-6-4-9-23-22(17)20(25)12-16/h2-7,9,16,19-21,25-26H,8,10-14H2,1H3/t16-,19-,20+,21+/m1/s1
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51n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50244374
PNG
((7R,9S)-7-((4-methyl-4-phenylpiperidin-1-yl)methyl...)
Show SMILES CC1(CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H30N2O/c1-23(20-7-3-2-4-8-20)11-14-25(15-12-23)17-18-9-10-19-6-5-13-24-22(19)21(26)16-18/h2-8,13,18,21,26H,9-12,14-17H2,1H3/t18-,21+/m1/s1
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58n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells


J Med Chem 51: 4021-9 (2008)


Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123717
PNG
(CHEMBL435036 | Indan-2-carboxylic acid [5-(4-chlor...)
Show SMILES Clc1ccc(cc1)-c1cc(NC(=O)C2Cc3ccccc3C2)[nH]n1
Show InChI InChI=1S/C19H16ClN3O/c20-16-7-5-12(6-8-16)17-11-18(23-22-17)21-19(24)15-9-13-3-1-2-4-14(13)10-15/h1-8,11,15H,9-10H2,(H2,21,22,23,24)
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59n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123726
PNG
(CHEMBL159070 | Indan-2-carboxylic acid [5-(4-metho...)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)C2Cc3ccccc3C2)[nH]n1
Show InChI InChI=1S/C20H19N3O2/c1-25-17-8-6-13(7-9-17)18-12-19(23-22-18)21-20(24)16-10-14-4-2-3-5-15(14)11-16/h2-9,12,16H,10-11H2,1H3,(H2,21,22,23,24)
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62n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123727
PNG
(CHEMBL158759 | Indan-2-carboxylic acid (5-p-tolyl-...)
Show SMILES Cc1ccc(cc1)-c1cc(NC(=O)C2Cc3ccccc3C2)[nH]n1
Show InChI InChI=1S/C20H19N3O/c1-13-6-8-14(9-7-13)18-12-19(23-22-18)21-20(24)17-10-15-4-2-3-5-16(15)11-17/h2-9,12,17H,10-11H2,1H3,(H2,21,22,23,24)
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80n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123728
PNG
(CHEMBL160722 | Indan-2-carboxylic acid [5-(4-isopr...)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc(NC(=O)C2Cc3ccccc3C2)[nH]n1
Show InChI InChI=1S/C22H23N3O2/c1-14(2)27-19-9-7-15(8-10-19)20-13-21(25-24-20)23-22(26)18-11-16-5-3-4-6-17(16)12-18/h3-10,13-14,18H,11-12H2,1-2H3,(H2,23,24,25,26)
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92n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123734
PNG
(CHEMBL158940 | Indan-2-carboxylic acid [5-(3-chlor...)
Show SMILES Clc1cccc(c1)-c1cc(NC(=O)C2Cc3ccccc3C2)[nH]n1
Show InChI InChI=1S/C19H16ClN3O/c20-16-7-3-6-14(10-16)17-11-18(23-22-17)21-19(24)15-8-12-4-1-2-5-13(12)9-15/h1-7,10-11,15H,8-9H2,(H2,21,22,23,24)
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120n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM50336509
PNG
(CHEMBL116455 | Mercapto-acetic acid | Mercaptoacet...)
Show SMILES OC(=O)CS
Show InChI InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
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180n/an/an/an/an/an/an/an/a



Toho University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis


Antimicrob Agents Chemother 54: 3625-9 (2010)


Article DOI: 10.1128/AAC.01397-09
BindingDB Entry DOI: 10.7270/Q29C6XQ2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM50336510
PNG
(7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-1,10-dihyd...)
Show SMILES COC1OC(C)=Cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c12 |c:5|
Show InChI InChI=1S/C15H12O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h3-4,15-17H,1-2H3,(H,19,20)
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180n/an/an/an/an/an/an/an/a



Toho University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis


Antimicrob Agents Chemother 54: 3625-9 (2010)


Article DOI: 10.1128/AAC.01397-09
BindingDB Entry DOI: 10.7270/Q29C6XQ2
More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM50121953
PNG
(2-mercaptoethanecarboxylic acid | 3-mercaptopropan...)
Show SMILES OC(=O)CCS
Show InChI InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
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180n/an/an/an/an/an/an/an/a



Toho University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis


Antimicrob Agents Chemother 54: 3625-9 (2010)


Article DOI: 10.1128/AAC.01397-09
BindingDB Entry DOI: 10.7270/Q29C6XQ2
More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM50336511
PNG
((4R,5S,6S)-3-(benzo[b]thiophen-2-ylthio)-6-((R)-1-...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(Sc3cc4ccccc4s3)=C(N2C1=O)C(O)=O |r,c:19|
Show InChI InChI=1S/C18H17NO4S2/c1-8-14-13(9(2)20)17(21)19(14)15(18(22)23)16(8)25-12-7-10-5-3-4-6-11(10)24-12/h3-9,13-14,20H,1-2H3,(H,22,23)/t8-,9-,13-,14-/m1/s1
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180n/an/an/an/an/an/an/an/a



Toho University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis


Antimicrob Agents Chemother 54: 3625-9 (2010)


Article DOI: 10.1128/AAC.01397-09
BindingDB Entry DOI: 10.7270/Q29C6XQ2
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123732
PNG
(CHEMBL161398 | Indan-2-carboxylic acid (5-phenyl-1...)
Show SMILES O=C(Nc1cc(n[nH]1)-c1ccccc1)C1Cc2ccccc2C1
Show InChI InChI=1S/C19H17N3O/c23-19(16-10-14-8-4-5-9-15(14)11-16)20-18-12-17(21-22-18)13-6-2-1-3-7-13/h1-9,12,16H,10-11H2,(H2,20,21,22,23)
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260n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM50336508
PNG
(CHEMBL1673299 | sodium 2,3-diethylmaleate)
Show SMILES CC\C(C([O-])=O)=C(/CC)C([O-])=O
Show InChI InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)/p-2/b6-5-
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410n/an/an/an/an/an/an/an/a



Toho University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis


Antimicrob Agents Chemother 54: 3625-9 (2010)


Article DOI: 10.1128/AAC.01397-09
BindingDB Entry DOI: 10.7270/Q29C6XQ2
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50123730
PNG
(CHEMBL157588 | Indan-2-carboxylic acid [5-(2-chlor...)
Show SMILES Clc1ccccc1-c1cc(NC(=O)C2Cc3ccccc3C2)[nH]n1
Show InChI InChI=1S/C19H16ClN3O/c20-16-8-4-3-7-15(16)17-11-18(23-22-17)21-19(24)14-9-12-5-1-2-6-13(12)10-14/h1-8,11,14H,9-10H2,(H2,21,22,23,24)
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450n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells


J Med Chem 46: 666-9 (2003)


Article DOI: 10.1021/jm025513q
BindingDB Entry DOI: 10.7270/Q2028QWP
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-2 (VIM-2)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM50336508
PNG
(CHEMBL1673299 | sodium 2,3-diethylmaleate)
Show SMILES CC\C(C([O-])=O)=C(/CC)C([O-])=O
Show InChI InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)/p-2/b6-5-
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1.20E+5n/an/an/an/an/an/an/an/a



Toho University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta-lactamase VIM-2 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis


Antimicrob Agents Chemother 54: 3625-9 (2010)


Article DOI: 10.1128/AAC.01397-09
BindingDB Entry DOI: 10.7270/Q29C6XQ2
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141472
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-isopropylamin...)
Show SMILES COCC(C)Cc1cc(OC)ccc1[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H36N2O6/c1-17(2)32-26-11-9-23-27(19-6-10-24-25(14-19)39-16-38-24)29(31(34)35)28(30(23)33-26)22-8-7-21(37-5)13-20(22)12-18(3)15-36-4/h6-11,13-14,17-18,27-29H,12,15-16H2,1-5H3,(H,32,33)(H,34,35)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0110n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141461
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2,3-dihyd...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(O)CO)c1
Show InChI InChI=1S/C29H32N2O7/c1-15(2)30-24-9-7-21-25(16-4-8-22-23(12-16)38-14-37-22)27(29(34)35)26(28(21)31-24)20-6-5-19(36-3)11-17(20)10-18(33)13-32/h4-9,11-12,15,18,25-27,32-33H,10,13-14H2,1-3H3,(H,30,31)(H,34,35)/t18?,25-,26-,27+/m0/s1
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n/an/a 0.0110n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141458
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES CCC(CO)Cc1cc(OC)ccc1[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H36N2O6/c1-5-18(15-34)12-20-13-21(37-4)7-8-22(20)28-29(31(35)36)27(19-6-10-24-25(14-19)39-16-38-24)23-9-11-26(32-17(2)3)33-30(23)28/h6-11,13-14,17-18,27-29,34H,5,12,15-16H2,1-4H3,(H,32,33)(H,35,36)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0110n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141475
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)(C)O)c1
Show InChI InChI=1S/C30H34N2O6/c1-16(2)31-24-11-9-21-25(17-6-10-22-23(13-17)38-15-37-22)27(29(33)34)26(28(21)32-24)20-8-7-19(36-5)12-18(20)14-30(3,4)35/h6-13,16,25-27,35H,14-15H2,1-5H3,(H,31,32)(H,33,34)/t25-,26-,27+/m0/s1
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n/an/a 0.0140n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141468
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-dimethy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)C(=O)N(C)C)c1
Show InChI InChI=1S/C32H37N3O6/c1-17(2)33-26-12-10-23-27(19-7-11-24-25(15-19)41-16-40-24)29(32(37)38)28(30(23)34-26)22-9-8-21(39-6)14-20(22)13-18(3)31(36)35(4)5/h7-12,14-15,17-18,27-29H,13,16H2,1-6H3,(H,33,34)(H,37,38)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0140n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141465
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(3-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CCCO)c1
Show InChI InChI=1S/C29H32N2O6/c1-16(2)30-24-11-9-21-25(18-6-10-22-23(14-18)37-15-36-22)27(29(33)34)26(28(21)31-24)20-8-7-19(35-3)13-17(20)5-4-12-32/h6-11,13-14,16,25-27,32H,4-5,12,15H2,1-3H3,(H,30,31)(H,33,34)/t25-,26-,27+/m0/s1
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n/an/a 0.0220n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141468
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-dimethy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)C(=O)N(C)C)c1
Show InChI InChI=1S/C32H37N3O6/c1-17(2)33-26-12-10-23-27(19-7-11-24-25(15-19)41-16-40-24)29(32(37)38)28(30(23)34-26)22-9-8-21(39-6)14-20(22)13-18(3)31(36)35(4)5/h7-12,14-15,17-18,27-29H,13,16H2,1-6H3,(H,33,34)(H,37,38)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0240n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
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