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Compile Data Set for Download or QSAR

Found 231 hits with Last Name = 'yamamura' and Initial = 'k'   
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))
BDBM50335574
PNG
((1-{4-[2-(4-Chlorophenyl)-1H-benzimidazol-1-yl]pip...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H34ClN3O/c28-22-12-10-21(11-13-22)26-29-24-8-4-5-9-25(24)31(26)23-14-18-30(19-15-23)27(20-32)16-6-2-1-3-7-17-27/h4-5,8-13,23,32H,1-3,6-7,14-20H2
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0.150n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004178
PNG
(Nociceptin | Nociceptin/orphanin FQ | ORPHANIN FQ)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50335575
PNG
((1-{4-[2-(3-Chloro-4-fluorophenyl)-1H-benzimidazol...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C27H33ClFN3O/c28-22-18-20(10-11-23(22)29)26-30-24-8-4-5-9-25(24)32(26)21-12-16-31(17-13-21)27(19-33)14-6-2-1-3-7-15-27/h4-5,8-11,18,21,33H,1-3,6-7,12-17,19H2
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0.730n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50335568
PNG
((1-{4-[2-(3-Methylpiperazin-1-yl)-1H-benzimidazol-...)
Show SMILES CC1CN(CCN1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C26H41N5O/c1-21-19-29(18-15-27-21)25-28-23-9-5-6-10-24(23)31(25)22-11-16-30(17-12-22)26(20-32)13-7-3-2-4-8-14-26/h5-6,9-10,21-22,27,32H,2-4,7-8,11-20H2,1H3
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0.960n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50335570
PNG
(CHEMBL1650844 | {1-[4-(2-{Hexahydropyrrolo[3,4-c]p...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CC2CNCC2C1
Show InChI InChI=1S/C27H41N5O/c33-20-27(12-6-2-1-3-7-13-27)31-14-10-23(11-15-31)32-25-9-5-4-8-24(25)29-26(32)30-18-21-16-28-17-22(21)19-30/h4-5,8-9,21-23,28,33H,1-3,6-7,10-20H2
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362835
PNG
(CHEMBL1940400)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCCc1cccc(O)c1
Show InChI InChI=1S/C19H20O5/c1-23-18-13-17(21)9-7-15(18)8-10-19(22)24-11-3-5-14-4-2-6-16(20)12-14/h2,4,6-10,12-13,20-21H,3,5,11H2,1H3/b10-8+
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2.60n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ lin...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50335576
PNG
((1-{4-[2-(3-Chloro-4-fluorophenyl)-1H-benzimidazol...)
Show SMILES OCC1(CCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C25H29ClFN3O/c26-20-16-18(8-9-21(20)27)24-28-22-6-2-3-7-23(22)30(24)19-10-14-29(15-11-19)25(17-31)12-4-1-5-13-25/h2-3,6-9,16,19,31H,1,4-5,10-15,17H2
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4.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50335567
PNG
((1-{4-[2-(4-Methylpiperazin-1-yl)-1H-benzimidazol-...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C26H41N5O/c1-28-17-19-29(20-18-28)25-27-23-9-5-6-10-24(23)31(25)22-11-15-30(16-12-22)26(21-32)13-7-3-2-4-8-14-26/h5-6,9-10,22,32H,2-4,7-8,11-21H2,1H3
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4.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50335569
PNG
(1-{1-[1-(Hydroxymethyl)cyclooctyl]piperidin-4-yl}-...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H31N3O2/c25-16-21(12-6-2-1-3-7-13-21)23-14-10-17(11-15-23)24-19-9-5-4-8-18(19)22-20(24)26/h4-5,8-9,17,25H,1-3,6-7,10-16H2,(H,22,26)
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4.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50335573
PNG
((1-{4-[2-(3,3-Dimethylpiperazin-1-yl)-1H-benzimida...)
Show SMILES CC1(C)CN(CCN1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C27H43N5O/c1-26(2)20-30(19-16-28-26)25-29-23-10-6-7-11-24(23)32(25)22-12-17-31(18-13-22)27(21-33)14-8-4-3-5-9-15-27/h6-7,10-11,22,28,33H,3-5,8-9,12-21H2,1-2H3
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4.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50335571
PNG
(CHEMBL1650845 | {1-[4-(2-{5-Benzylhexahydropyrrolo...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CC2CN(Cc3ccccc3)CC2C1
Show InChI InChI=1S/C34H47N5O/c40-26-34(17-9-2-1-3-10-18-34)38-19-15-30(16-20-38)39-32-14-8-7-13-31(32)35-33(39)37-24-28-22-36(23-29(28)25-37)21-27-11-5-4-6-12-27/h4-8,11-14,28-30,40H,1-3,9-10,15-26H2
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6.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50335569
PNG
(1-{1-[1-(Hydroxymethyl)cyclooctyl]piperidin-4-yl}-...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H31N3O2/c25-16-21(12-6-2-1-3-7-13-21)23-14-10-17(11-15-23)24-19-9-5-4-8-18(19)22-20(24)26/h4-5,8-9,17,25H,1-3,6-7,10-16H2,(H,22,26)
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16n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50335571
PNG
(CHEMBL1650845 | {1-[4-(2-{5-Benzylhexahydropyrrolo...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CC2CN(Cc3ccccc3)CC2C1
Show InChI InChI=1S/C34H47N5O/c40-26-34(17-9-2-1-3-10-18-34)38-19-15-30(16-20-38)39-32-14-8-7-13-31(32)35-33(39)37-24-28-22-36(23-29(28)25-37)21-27-11-5-4-6-12-27/h4-8,11-14,28-30,40H,1-3,9-10,15-26H2
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39n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50029207
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethy...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Show InChI InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
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46n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition at human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ link...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin receptor


(Homo sapiens (Human))
BDBM50335572
PNG
(CHEMBL1650846 | Methyl 1-{4-[2-(4-methylpiperazin-...)
Show SMILES COC(=O)C1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CCN(C)CC1
Show InChI InChI=1S/C27H41N5O2/c1-29-18-20-30(21-19-29)26-28-23-10-6-7-11-24(23)32(26)22-12-16-31(17-13-22)27(25(33)34-2)14-8-4-3-5-9-15-27/h6-7,10-11,22H,3-5,8-9,12-21H2,1-2H3
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81n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50335571
PNG
(CHEMBL1650845 | {1-[4-(2-{5-Benzylhexahydropyrrolo...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CC2CN(Cc3ccccc3)CC2C1
Show InChI InChI=1S/C34H47N5O/c40-26-34(17-9-2-1-3-10-18-34)38-19-15-30(16-20-38)39-32-14-8-7-13-31(32)35-33(39)37-24-28-22-36(23-29(28)25-37)21-27-11-5-4-6-12-27/h4-8,11-14,28-30,40H,1-3,9-10,15-26H2
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128n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50335574
PNG
((1-{4-[2-(4-Chlorophenyl)-1H-benzimidazol-1-yl]pip...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H34ClN3O/c28-22-12-10-21(11-13-22)26-29-24-8-4-5-9-25(24)31(26)23-14-18-30(19-15-23)27(20-32)16-6-2-1-3-7-17-27/h4-5,8-13,23,32H,1-3,6-7,14-20H2
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178n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50335570
PNG
(CHEMBL1650844 | {1-[4-(2-{Hexahydropyrrolo[3,4-c]p...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CC2CNCC2C1
Show InChI InChI=1S/C27H41N5O/c33-20-27(12-6-2-1-3-7-13-27)31-14-10-23(11-15-31)32-25-9-5-4-8-24(25)29-26(32)30-18-21-16-28-17-22(21)19-30/h4-5,8-9,21-23,28,33H,1-3,6-7,10-20H2
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201n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50335574
PNG
((1-{4-[2-(4-Chlorophenyl)-1H-benzimidazol-1-yl]pip...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H34ClN3O/c28-22-12-10-21(11-13-22)26-29-24-8-4-5-9-25(24)31(26)23-14-18-30(19-15-23)27(20-32)16-6-2-1-3-7-17-27/h4-5,8-13,23,32H,1-3,6-7,14-20H2
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205n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50335567
PNG
((1-{4-[2-(4-Methylpiperazin-1-yl)-1H-benzimidazol-...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C26H41N5O/c1-28-17-19-29(20-18-28)25-27-23-9-5-6-10-24(23)31(25)22-11-15-30(16-12-22)26(21-32)13-7-3-2-4-8-14-26/h5-6,9-10,22,32H,2-4,7-8,11-21H2,1H3
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229n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50335569
PNG
(1-{1-[1-(Hydroxymethyl)cyclooctyl]piperidin-4-yl}-...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H31N3O2/c25-16-21(12-6-2-1-3-7-13-21)23-14-10-17(11-15-23)24-19-9-5-4-8-18(19)22-20(24)26/h4-5,8-9,17,25H,1-3,6-7,10-16H2,(H,22,26)
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239n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50335577
PNG
(1-{4-[2-(4-Methylpiperazin-1-yl)-1H-benzimidazol-1...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2n1C1CCN(CC1)C1(CCCCCCC1)C(O)=O
Show InChI InChI=1S/C26H39N5O2/c1-28-17-19-29(20-18-28)25-27-22-9-5-6-10-23(22)31(25)21-11-15-30(16-12-21)26(24(32)33)13-7-3-2-4-8-14-26/h5-6,9-10,21H,2-4,7-8,11-20H2,1H3,(H,32,33)
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>250n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50335571
PNG
(CHEMBL1650845 | {1-[4-(2-{5-Benzylhexahydropyrrolo...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CC2CN(Cc3ccccc3)CC2C1
Show InChI InChI=1S/C34H47N5O/c40-26-34(17-9-2-1-3-10-18-34)38-19-15-30(16-20-38)39-32-14-8-7-13-31(32)35-33(39)37-24-28-22-36(23-29(28)25-37)21-27-11-5-4-6-12-27/h4-8,11-14,28-30,40H,1-3,9-10,15-26H2
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258n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50335568
PNG
((1-{4-[2-(3-Methylpiperazin-1-yl)-1H-benzimidazol-...)
Show SMILES CC1CN(CCN1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C26H41N5O/c1-21-19-29(18-15-27-21)25-28-23-9-5-6-10-24(23)31(25)22-11-16-30(17-12-22)26(20-32)13-7-3-2-4-8-14-26/h5-6,9-10,21-22,27,32H,2-4,7-8,11-20H2,1H3
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275n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50335575
PNG
((1-{4-[2-(3-Chloro-4-fluorophenyl)-1H-benzimidazol...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C27H33ClFN3O/c28-22-18-20(10-11-23(22)29)26-30-24-8-4-5-9-25(24)32(26)21-12-16-31(17-13-21)27(19-33)14-6-2-1-3-7-15-27/h4-5,8-11,18,21,33H,1-3,6-7,12-17,19H2
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302n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50335572
PNG
(CHEMBL1650846 | Methyl 1-{4-[2-(4-methylpiperazin-...)
Show SMILES COC(=O)C1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CCN(C)CC1
Show InChI InChI=1S/C27H41N5O2/c1-29-18-20-30(21-19-29)26-28-23-10-6-7-11-24(23)32(26)22-12-16-31(17-13-22)27(25(33)34-2)14-8-4-3-5-9-15-27/h6-7,10-11,22H,3-5,8-9,12-21H2,1-2H3
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312n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50335567
PNG
((1-{4-[2-(4-Methylpiperazin-1-yl)-1H-benzimidazol-...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C26H41N5O/c1-28-17-19-29(20-18-28)25-27-23-9-5-6-10-24(23)31(25)22-11-15-30(16-12-22)26(21-32)13-7-3-2-4-8-14-26/h5-6,9-10,22,32H,2-4,7-8,11-21H2,1H3
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333n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50335573
PNG
((1-{4-[2-(3,3-Dimethylpiperazin-1-yl)-1H-benzimida...)
Show SMILES CC1(C)CN(CCN1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C27H43N5O/c1-26(2)20-30(19-16-28-26)25-29-23-10-6-7-11-24(23)32(25)22-12-17-31(18-13-22)27(21-33)14-8-4-3-5-9-15-27/h6-7,10-11,22,28,33H,3-5,8-9,12-21H2,1-2H3
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387n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50335572
PNG
(CHEMBL1650846 | Methyl 1-{4-[2-(4-methylpiperazin-...)
Show SMILES COC(=O)C1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CCN(C)CC1
Show InChI InChI=1S/C27H41N5O2/c1-29-18-20-30(21-19-29)26-28-23-10-6-7-11-24(23)32(26)22-12-16-31(17-13-22)27(25(33)34-2)14-8-4-3-5-9-15-27/h6-7,10-11,22H,3-5,8-9,12-21H2,1-2H3
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>450n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50335577
PNG
(1-{4-[2-(4-Methylpiperazin-1-yl)-1H-benzimidazol-1...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2n1C1CCN(CC1)C1(CCCCCCC1)C(O)=O
Show InChI InChI=1S/C26H39N5O2/c1-28-17-19-29(20-18-28)25-27-22-9-5-6-10-23(22)31(25)21-11-15-30(16-12-21)26(24(32)33)13-7-3-2-4-8-14-26/h5-6,9-10,21H,2-4,7-8,11-20H2,1H3,(H,32,33)
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>450n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50335573
PNG
((1-{4-[2-(3,3-Dimethylpiperazin-1-yl)-1H-benzimida...)
Show SMILES CC1(C)CN(CCN1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C27H43N5O/c1-26(2)20-30(19-16-28-26)25-29-23-10-6-7-11-24(23)32(25)22-12-17-31(18-13-22)27(21-33)14-8-4-3-5-9-15-27/h6-7,10-11,22,28,33H,3-5,8-9,12-21H2,1-2H3
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>450n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50335568
PNG
((1-{4-[2-(3-Methylpiperazin-1-yl)-1H-benzimidazol-...)
Show SMILES CC1CN(CCN1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C26H41N5O/c1-21-19-29(18-15-27-21)25-28-23-9-5-6-10-24(23)31(25)22-11-16-30(17-12-22)26(20-32)13-7-3-2-4-8-14-26/h5-6,9-10,21-22,27,32H,2-4,7-8,11-20H2,1H3
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>450n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50335576
PNG
((1-{4-[2-(3-Chloro-4-fluorophenyl)-1H-benzimidazol...)
Show SMILES OCC1(CCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C25H29ClFN3O/c26-20-16-18(8-9-21(20)27)24-28-22-6-2-3-7-23(22)30(24)19-10-14-29(15-11-19)25(17-31)12-4-1-5-13-25/h2-3,6-9,16,19,31H,1,4-5,10-15,17H2
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>450n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50335568
PNG
((1-{4-[2-(3-Methylpiperazin-1-yl)-1H-benzimidazol-...)
Show SMILES CC1CN(CCN1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C26H41N5O/c1-21-19-29(18-15-27-21)25-28-23-9-5-6-10-24(23)31(25)22-11-16-30(17-12-22)26(20-32)13-7-3-2-4-8-14-26/h5-6,9-10,21-22,27,32H,2-4,7-8,11-20H2,1H3
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>500n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50335573
PNG
((1-{4-[2-(3,3-Dimethylpiperazin-1-yl)-1H-benzimida...)
Show SMILES CC1(C)CN(CCN1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C27H43N5O/c1-26(2)20-30(19-16-28-26)25-29-23-10-6-7-11-24(23)32(25)22-12-17-31(18-13-22)27(21-33)14-8-4-3-5-9-15-27/h6-7,10-11,22,28,33H,3-5,8-9,12-21H2,1-2H3
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>500n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50335577
PNG
(1-{4-[2-(4-Methylpiperazin-1-yl)-1H-benzimidazol-1...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2n1C1CCN(CC1)C1(CCCCCCC1)C(O)=O
Show InChI InChI=1S/C26H39N5O2/c1-28-17-19-29(20-18-28)25-27-22-9-5-6-10-23(22)31(25)21-11-15-30(16-12-21)26(24(32)33)13-7-3-2-4-8-14-26/h5-6,9-10,21H,2-4,7-8,11-20H2,1H3,(H,32,33)
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>570n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50335574
PNG
((1-{4-[2-(4-Chlorophenyl)-1H-benzimidazol-1-yl]pip...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H34ClN3O/c28-22-12-10-21(11-13-22)26-29-24-8-4-5-9-25(24)31(26)23-14-18-30(19-15-23)27(20-32)16-6-2-1-3-7-17-27/h4-5,8-13,23,32H,1-3,6-7,14-20H2
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>570n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50335572
PNG
(CHEMBL1650846 | Methyl 1-{4-[2-(4-methylpiperazin-...)
Show SMILES COC(=O)C1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CCN(C)CC1
Show InChI InChI=1S/C27H41N5O2/c1-29-18-20-30(21-19-29)26-28-23-10-6-7-11-24(23)32(26)22-12-16-31(17-13-22)27(25(33)34-2)14-8-4-3-5-9-15-27/h6-7,10-11,22H,3-5,8-9,12-21H2,1-2H3
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>570n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50335570
PNG
(CHEMBL1650844 | {1-[4-(2-{Hexahydropyrrolo[3,4-c]p...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CC2CNCC2C1
Show InChI InChI=1S/C27H41N5O/c33-20-27(12-6-2-1-3-7-13-27)31-14-10-23(11-15-31)32-25-9-5-4-8-24(25)29-26(32)30-18-21-16-28-17-22(21)19-30/h4-5,8-9,21-23,28,33H,1-3,6-7,10-20H2
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>577n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50335567
PNG
((1-{4-[2-(4-Methylpiperazin-1-yl)-1H-benzimidazol-...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2n1C1CCN(CC1)C1(CO)CCCCCCC1
Show InChI InChI=1S/C26H41N5O/c1-28-17-19-29(20-18-28)25-27-23-9-5-6-10-24(23)31(25)22-11-15-30(16-12-22)26(21-32)13-7-3-2-4-8-14-26/h5-6,9-10,22,32H,2-4,7-8,11-21H2,1H3
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679n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50004178
PNG
(Nociceptin | Nociceptin/orphanin FQ | ORPHANIN FQ)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50004178
PNG
(Nociceptin | Nociceptin/orphanin FQ | ORPHANIN FQ)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50004178
PNG
(Nociceptin | Nociceptin/orphanin FQ | ORPHANIN FQ)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50335570
PNG
(CHEMBL1650844 | {1-[4-(2-{Hexahydropyrrolo[3,4-c]p...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CC2CNCC2C1
Show InChI InChI=1S/C27H41N5O/c33-20-27(12-6-2-1-3-7-13-27)31-14-10-23(11-15-31)32-25-9-5-4-8-24(25)29-26(32)30-18-21-16-28-17-22(21)19-30/h4-5,8-9,21-23,28,33H,1-3,6-7,10-20H2
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3.70E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells after 60 mins by liquid scintillation counting


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50335570
PNG
(CHEMBL1650844 | {1-[4-(2-{Hexahydropyrrolo[3,4-c]p...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)N1CC2CNCC2C1
Show InChI InChI=1S/C27H41N5O/c33-20-27(12-6-2-1-3-7-13-27)31-14-10-23(11-15-31)32-25-9-5-4-8-24(25)29-26(32)30-18-21-16-28-17-22(21)19-30/h4-5,8-9,21-23,28,33H,1-3,6-7,10-20H2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50335569
PNG
(1-{1-[1-(Hydroxymethyl)cyclooctyl]piperidin-4-yl}-...)
Show SMILES OCC1(CCCCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H31N3O2/c25-16-21(12-6-2-1-3-7-13-21)23-14-10-17(11-15-23)24-19-9-5-4-8-18(19)22-20(24)26/h4-5,8-9,17,25H,1-3,6-7,10-16H2,(H,22,26)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Deoxyuridine 5'-triphosphate nucleotidohydrolase (dUTPase)


(Homo sapiens (Human))
BDBM50173539
PNG
(1-(4-Hydroxy-5-trityloxymethyl-tetrahydro-furan-2-...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C28H26N2O5/c31-23-18-26(30-17-16-25(32)29-27(30)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,31H,18-19H2,(H,29,32,33)
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1.80E+4n/an/an/an/an/an/an/an/a



Taiho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis


J Med Chem 55: 2970-80 (2012)


Article DOI: 10.1021/jm201628y
BindingDB Entry DOI: 10.7270/Q2C82BB5
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 0.00490n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human monoamine oxidase A


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
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n/an/a 0.0170n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human monoamine oxidase B


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
Small conductance calcium-activated potassium channel


(RAT)
BDBM50260153
PNG
(Apamin | CHEMBL525408 | Octadecapeptide venom)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O |r,wU:83.102,47.101,13.138,4.3,33.34,88.89,78.79,67.68,107.109,116.118,125.127,wD:26.30,52.106,56.57,17.17,135.140,8.8,38.39,93.94,(27.83,-36.7,;27.83,-35.16,;26.49,-34.38,;29.15,-34.38,;29.15,-32.85,;30.49,-32.08,;31.8,-32.85,;31.8,-34.38,;33.14,-32.08,;33.14,-30.53,;34.47,-32.85,;35.8,-32.08,;35.8,-30.53,;40.01,-33.02,;41.6,-32.04,;43.23,-32.89,;43.23,-34.42,;44.54,-32.11,;44.54,-30.57,;45.89,-29.8,;45.89,-28.26,;44.54,-27.49,;47.21,-27.49,;45.89,-32.89,;48.48,-32.23,;48.91,-30.87,;50.38,-34.89,;52.13,-34.44,;53.01,-35.96,;51.84,-36.95,;50.38,-36.43,;48.34,-38.91,;48.77,-40.45,;46.11,-38.58,;46.11,-37.03,;44.16,-39.41,;42.33,-38.62,;42.33,-37.09,;40.7,-39.47,;40.7,-40.99,;39.37,-41.76,;39.37,-43.3,;38.05,-44.06,;38.05,-45.59,;38.29,-38.35,;35.39,-39.38,;35.39,-40.91,;34.06,-38.61,;40.93,-30.71,;40.94,-27.32,;39.36,-26.12,;39.37,-23.14,;38.05,-22.37,;36.72,-23.15,;35.39,-22.38,;35.4,-20.84,;34.06,-23.15,;34.06,-24.68,;32.73,-25.46,;32.73,-26.98,;31.4,-27.31,;30.08,-26.97,;28.36,-27.74,;30.08,-25.44,;32.73,-22.39,;31.4,-23.16,;31.41,-24.7,;28.69,-22.34,;28.69,-20.8,;30.02,-20.04,;30.02,-18.5,;31.34,-17.73,;31.34,-16.2,;32.68,-15.42,;30.02,-15.42,;26.07,-23.55,;26.08,-25.1,;27.41,-25.88,;23.8,-26.94,;22.48,-26.19,;23.83,-29.77,;25.16,-30.53,;26.5,-29.77,;25.16,-32.08,;23.84,-32.85,;23.84,-34.38,;24.76,-36.3,;26.09,-37.07,;26.09,-38.61,;24.77,-39.38,;27.42,-39.38,;27.42,-40.91,;28.75,-38.61,;30.09,-39.38,;30.09,-40.91,;31.42,-41.68,;31.42,-43.23,;32.75,-40.91,;31.41,-38.61,;31.41,-37.07,;32.73,-39.38,;26.5,-32.85,;27.83,-32.08,;27.83,-30.53,;38.04,-20.83,;36.7,-20.07,;39.36,-20.06,;39.36,-18.52,;38.03,-17.74,;38.03,-16.21,;36.71,-15.43,;36.71,-13.9,;35.38,-16.21,;40.7,-17.74,;40.69,-16.21,;42.03,-18.52,;43.37,-17.74,;43.37,-16.2,;44.7,-15.42,;44.7,-13.89,;46.03,-13.1,;43.36,-13.12,;44.71,-18.51,;44.7,-20.05,;46.04,-17.73,;47.37,-18.52,;48.68,-17.74,;50.05,-18.53,;50.21,-20.07,;51.72,-20.4,;52.48,-19.07,;51.47,-17.91,;47.36,-20.05,;48.68,-20.83,;46.03,-20.83,;40.01,-34.57,;38.67,-35.33,;41.74,-35.33,)|
Show InChI InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/t36-,37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1
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n/an/a 0.0240n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat SK Calcium channel


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
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