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Compile Data Set for Download or QSAR

Found 517 hits with Last Name = 'innis' and Initial = 'rb'   
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
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.00800n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




Mol Pharmacol 57: 642-9 (2000)


Article DOI: 10.1124/mol.57.3.642
BindingDB Entry DOI: 10.7270/Q21C1VF8
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.00900n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




Mol Pharmacol 57: 642-9 (2000)


Article DOI: 10.1124/mol.57.3.642
BindingDB Entry DOI: 10.7270/Q21C1VF8
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50066789
PNG
(3-((S)-1-Azetidin-2-ylmethoxy)-5-iodo-pyridine | A...)
Show SMILES Ic1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




Mol Pharmacol 57: 642-9 (2000)


Article DOI: 10.1124/mol.57.3.642
BindingDB Entry DOI: 10.7270/Q21C1VF8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




Mol Pharmacol 57: 642-9 (2000)


Article DOI: 10.1124/mol.57.3.642
BindingDB Entry DOI: 10.7270/Q21C1VF8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50066789
PNG
(3-((S)-1-Azetidin-2-ylmethoxy)-5-iodo-pyridine | A...)
Show SMILES Ic1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




Mol Pharmacol 57: 642-9 (2000)


Article DOI: 10.1124/mol.57.3.642
BindingDB Entry DOI: 10.7270/Q21C1VF8
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




Mol Pharmacol 57: 642-9 (2000)


Article DOI: 10.1124/mol.57.3.642
BindingDB Entry DOI: 10.7270/Q21C1VF8
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50160893
PNG
(8-Methyl-3-(4-thiophen-3-yl-phenyl)-8-aza-bicyclo[...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1)-c1ccsc1)N2C |TLB:23:22:4.10.9:6.7,THB:2:4:22:6.7,11:10:22:6.7|
Show InChI InChI=1S/C20H23NO2S/c1-21-16-7-8-18(21)19(20(22)23-2)17(11-16)14-5-3-13(4-6-14)15-9-10-24-12-15/h3-6,9-10,12,16-19H,7-8,11H2,1-2H3
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0.0170n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex


Bioorg Med Chem Lett 15: 1131-3 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.014
BindingDB Entry DOI: 10.7270/Q2PK0GXK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50100712
PNG
(2-(6-Iodo-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptan...)
Show SMILES Ic1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
Show InChI InChI=1S/C11H13IN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0200n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




Mol Pharmacol 57: 642-9 (2000)


Article DOI: 10.1124/mol.57.3.642
BindingDB Entry DOI: 10.7270/Q21C1VF8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0400n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




Mol Pharmacol 57: 642-9 (2000)


Article DOI: 10.1124/mol.57.3.642
BindingDB Entry DOI: 10.7270/Q21C1VF8
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50106857
PNG
(3-(4-Iodo-phenyl)-8-aza-bicyclo[3.2.1]octane-2-car...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2 |THB:2:4:18:6.7|
Show InChI InChI=1S/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3
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0.0620n/an/an/an/an/an/an/an/a



Yale School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter (SERT) in rat forebrain tissue


Bioorg Med Chem Lett 14: 2117-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.043
BindingDB Entry DOI: 10.7270/Q2WS8SQK
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50122293
PNG
(CHEMBL401000 | CHEMBL63064 | N-(2,5-Dimethoxy-benz...)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
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0.0726n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
BindingDB Entry DOI: 10.7270/Q2N58M32
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50122293
PNG
(CHEMBL401000 | CHEMBL63064 | N-(2,5-Dimethoxy-benz...)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
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0.0726n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from rat PBR receptor


J Med Chem 52: 688-99 (2009)


Article DOI: 10.1021/jm8011855
BindingDB Entry DOI: 10.7270/Q2HX1CJP
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50400876
PNG
(CHEMBL2204347)
Show SMILES CNC(=O)[C@H](CN1CCC2(CC1)OCCc1cc(F)sc21)Cc1ccccc1Cl |r|
Show InChI InChI=1S/C22H26ClFN2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/t17-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting


J Med Chem 54: 2687-700 (2011)


Article DOI: 10.1021/jm101487v
BindingDB Entry DOI: 10.7270/Q20V8DXB
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50229593
PNG
(CHEMBL253596 | N-acetyl-N-(2-methoxycarbonylbenzyl...)
Show SMILES COC(=O)c1ccccc1CN(C(C)=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C23H21NO4/c1-17(25)24(16-18-10-6-7-13-20(18)23(26)27-2)21-14-8-9-15-22(21)28-19-11-4-3-5-12-19/h3-15H,16H2,1-2H3
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0.0978n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
BindingDB Entry DOI: 10.7270/Q2N58M32
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50400875
PNG
(CHEMBL2204353)
Show SMILES NC(=O)[C@H](CN1CCC2(CC1)OCCc1cc(F)sc21)Cc1ccccc1Cl |r|
Show InChI InChI=1S/C21H24ClFN2O2S/c22-17-4-2-1-3-14(17)11-16(20(24)26)13-25-8-6-21(7-9-25)19-15(5-10-27-21)12-18(23)28-19/h1-4,12,16H,5-11,13H2,(H2,24,26)/t16-/m0/s1
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0.101n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting


J Med Chem 54: 2687-700 (2011)


Article DOI: 10.1021/jm101487v
BindingDB Entry DOI: 10.7270/Q20V8DXB
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50400874
PNG
(CHEMBL2086410)
Show SMILES NC(=O)[C@H](CN1CCC2(CC1)OCCc1cc(F)sc21)Cc1ccccc1F |r|
Show InChI InChI=1S/C21H24F2N2O2S/c22-17-4-2-1-3-14(17)11-16(20(24)26)13-25-8-6-21(7-9-25)19-15(5-10-27-21)12-18(23)28-19/h1-4,12,16H,5-11,13H2,(H2,24,26)/t16-/m0/s1
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0.106n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting


J Med Chem 54: 2687-700 (2011)


Article DOI: 10.1021/jm101487v
BindingDB Entry DOI: 10.7270/Q20V8DXB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50100712
PNG
(2-(6-Iodo-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptan...)
Show SMILES Ic1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
Show InChI InChI=1S/C11H13IN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.110n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




Mol Pharmacol 57: 642-9 (2000)


Article DOI: 10.1124/mol.57.3.642
BindingDB Entry DOI: 10.7270/Q21C1VF8
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50160892
PNG
(3-(4-Thiophen-2-yl-phenyl)-8-aza-bicyclo[3.2.1]oct...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cccs1)N2 |THB:2:4:22:6.7,11:10:22:6.7|
Show InChI InChI=1S/C19H21NO2S/c1-22-19(21)18-15(11-14-8-9-16(18)20-14)12-4-6-13(7-5-12)17-3-2-10-23-17/h2-7,10,14-16,18,20H,8-9,11H2,1H3
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0.110n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex


Bioorg Med Chem Lett 15: 1131-3 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.014
BindingDB Entry DOI: 10.7270/Q2PK0GXK
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Compound was evaluated for affinity towards dopamine D1-like receptor in homogenate of caudateputamen tissue from rat brain


Bioorg Med Chem Lett 10: 1113-5 (2000)


BindingDB Entry DOI: 10.7270/Q21N81NF
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50400873
PNG
(CHEMBL2088029)
Show SMILES CC(C)N(C)C(=O)[C@H](CN1CCC2(CC1)OCCc1cc(F)sc21)Cc1ccccc1F |r|
Show InChI InChI=1S/C25H32F2N2O2S/c1-17(2)28(3)24(30)20(14-18-6-4-5-7-21(18)26)16-29-11-9-25(10-12-29)23-19(8-13-31-25)15-22(27)32-23/h4-7,15,17,20H,8-14,16H2,1-3H3/t20-/m0/s1
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0.137n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting


J Med Chem 54: 2687-700 (2011)


Article DOI: 10.1021/jm101487v
BindingDB Entry DOI: 10.7270/Q20V8DXB
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50160894
PNG
(8-Methyl-3-(4-thiophen-2-yl-phenyl)-8-aza-bicyclo[...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cccs1)N2C |TLB:23:22:4.10.9:6.7,THB:2:4:22:6.7,11:10:22:6.7|
Show InChI InChI=1S/C20H23NO2S/c1-21-15-9-10-17(21)19(20(22)23-2)16(12-15)13-5-7-14(8-6-13)18-4-3-11-24-18/h3-8,11,15-17,19H,9-10,12H2,1-2H3
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0.150n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex


Bioorg Med Chem Lett 15: 1131-3 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.014
BindingDB Entry DOI: 10.7270/Q2PK0GXK
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50400872
PNG
(CHEMBL2088033)
Show SMILES CNC(=O)[C@H](CN1CCC2(CC1)OCCc1cc(F)sc21)Cc1ccccc1F |r|
Show InChI InChI=1S/C22H26F2N2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/t17-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting


J Med Chem 54: 2687-700 (2011)


Article DOI: 10.1021/jm101487v
BindingDB Entry DOI: 10.7270/Q20V8DXB
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50175644
PNG
(CHEMBL200044 | methyl 3-(4-(furan-2-yl)phenyl)-8-a...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1)-c1ccco1)N2 |THB:2:4:6.7:22,11:10:6.7:22|
Show InChI InChI=1S/C19H21NO3/c1-22-19(21)18-15(11-14-8-9-16(18)20-14)12-4-6-13(7-5-12)17-3-2-10-23-17/h2-7,10,14-16,18,20H,8-9,11H2,1H3
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0.150n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex


Bioorg Med Chem Lett 16: 217-20 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.016
BindingDB Entry DOI: 10.7270/Q2R210Z2
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50107863
PNG
((-)-cytisine | (1R,9R)-7,11-diazatricyclo[7.3.1.0~...)
Show SMILES O=c1cccc2[C@H]3CNC[C@@H](C3)Cn12
Show InChI InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
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0.160n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




Mol Pharmacol 57: 642-9 (2000)


Article DOI: 10.1124/mol.57.3.642
BindingDB Entry DOI: 10.7270/Q21C1VF8
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50255877
PNG
(CHEMBL473435 | N-Fluoroacetyl-N-(2,5-dimethoxybenz...)
Show SMILES COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-27-19-12-13-21(28-2)17(14-19)16-25(23(26)15-24)20-10-6-7-11-22(20)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3
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0.180n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from rat PBR receptor


J Med Chem 52: 688-99 (2009)


Article DOI: 10.1021/jm8011855
BindingDB Entry DOI: 10.7270/Q2HX1CJP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50107863
PNG
((-)-cytisine | (1R,9R)-7,11-diazatricyclo[7.3.1.0~...)
Show SMILES O=c1cccc2[C@H]3CNC[C@@H](C3)Cn12
Show InChI InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
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0.180n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




Mol Pharmacol 57: 642-9 (2000)


Article DOI: 10.1124/mol.57.3.642
BindingDB Entry DOI: 10.7270/Q21C1VF8
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50160898
PNG
(3-(4-Thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]oct...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1)-c1ccsc1)N2 |THB:2:4:22:6.7,11:10:22:6.7|
Show InChI InChI=1S/C19H21NO2S/c1-22-19(21)18-16(10-15-6-7-17(18)20-15)13-4-2-12(3-5-13)14-8-9-23-11-14/h2-5,8-9,11,15-18,20H,6-7,10H2,1H3
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0.230n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex


Bioorg Med Chem Lett 15: 1131-3 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.014
BindingDB Entry DOI: 10.7270/Q2PK0GXK
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50400871
PNG
(CHEMBL2088030)
Show SMILES CC(C)NC(=O)[C@H](CN1CCC2(CC1)OCCc1cc(F)sc21)Cc1ccccc1F |r|
Show InChI InChI=1S/C24H30F2N2O2S/c1-16(2)27-23(29)19(13-17-5-3-4-6-20(17)25)15-28-10-8-24(9-11-28)22-18(7-12-30-24)14-21(26)31-22/h3-6,14,16,19H,7-13,15H2,1-2H3,(H,27,29)/t19-/m0/s1
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0.231n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting


J Med Chem 54: 2687-700 (2011)


Article DOI: 10.1021/jm101487v
BindingDB Entry DOI: 10.7270/Q20V8DXB
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50122293
PNG
(CHEMBL401000 | CHEMBL63064 | N-(2,5-Dimethoxy-benz...)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
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0.242n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from human PBR receptor


J Med Chem 52: 688-99 (2009)


Article DOI: 10.1021/jm8011855
BindingDB Entry DOI: 10.7270/Q2HX1CJP
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50122293
PNG
(CHEMBL401000 | CHEMBL63064 | N-(2,5-Dimethoxy-benz...)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
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0.242n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to PBR in human mitochondrial tissue


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
BindingDB Entry DOI: 10.7270/Q2N58M32
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50400870
PNG
(CHEMBL559569 | SB-612111)
Show SMILES Cc1cccc2C(O)CC(CN3CCC(CC3)c3c(Cl)cccc3Cl)CCc12
Show InChI InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3
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0.253n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting


J Med Chem 54: 2687-700 (2011)


Article DOI: 10.1021/jm101487v
BindingDB Entry DOI: 10.7270/Q20V8DXB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DOPAMINE


(RAT)
BDBM50088753
PNG
(5-(3-Bromo-phenyl)-8-chloro-3-methyl-2,3,4,5-tetra...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2C(C1)c1cccc(Br)c1
Show InChI InChI=1S/C17H17BrClNO/c1-20-6-5-12-8-16(19)17(21)9-14(12)15(10-20)11-3-2-4-13(18)7-11/h2-4,7-9,15,21H,5-6,10H2,1H3
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0.260n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Compound was evaluated for affinity towards dopamine D1-like receptor in homogenate of caudateputamen tissue from rat brain


Bioorg Med Chem Lett 10: 1113-5 (2000)


BindingDB Entry DOI: 10.7270/Q21N81NF
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50335260
PNG
(CHEMBL1651226 | N,N-dihexyl-2-(1-methyl-2-phenyl-1...)
Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
Show InChI InChI=1S/C29H38N2O2/c1-4-6-8-15-21-31(22-16-9-7-5-2)29(33)28(32)26-24-19-13-14-20-25(24)30(3)27(26)23-17-11-10-12-18-23/h10-14,17-20H,4-9,15-16,21-22H2,1-3H3
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0.299n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane


J Med Chem 54: 366-73 (2011)


Article DOI: 10.1021/jm101230g
BindingDB Entry DOI: 10.7270/Q2ZC83T4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50113332
PNG
(3-(2-(4-(4-fluorobenzoyl)piperidin-1-yl)ethyl)-2-t...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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0.300n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor in humans


J Med Chem 45: 2319-24 (2002)


BindingDB Entry DOI: 10.7270/Q2B27TM2
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50335259
PNG
(CHEMBL1651225 | N,N-dibutyl-2-(1-methyl-2-phenyl-1...)
Show SMILES CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
Show InChI InChI=1S/C25H30N2O2/c1-4-6-17-27(18-7-5-2)25(29)24(28)22-20-15-11-12-16-21(20)26(3)23(22)19-13-9-8-10-14-19/h8-16H,4-7,17-18H2,1-3H3
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0.300n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane


J Med Chem 54: 366-73 (2011)


Article DOI: 10.1021/jm101230g
BindingDB Entry DOI: 10.7270/Q2ZC83T4
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50175634
PNG
(CHEMBL200698 | methyl 3-(4-(furan-3-yl)phenyl)-8-m...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1)-c1ccoc1)N2C |TLB:23:22:6.7:4.10.9,THB:2:4:6.7:22,11:10:6.7:22|
Show InChI InChI=1S/C20H23NO3/c1-21-16-7-8-18(21)19(20(22)23-2)17(11-16)14-5-3-13(4-6-14)15-9-10-24-12-15/h3-6,9-10,12,16-19H,7-8,11H2,1-2H3
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0.350n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex


Bioorg Med Chem Lett 16: 217-20 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.016
BindingDB Entry DOI: 10.7270/Q2R210Z2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50095027
PNG
((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...)
Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r|
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
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0.360n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor in humans


J Med Chem 45: 2319-24 (2002)


BindingDB Entry DOI: 10.7270/Q2B27TM2
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22038
PNG
(2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexyl-2...)
Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc(F)cc1
Show InChI InChI=1S/C28H35FN2O2/c1-3-5-7-11-19-31(20-12-8-6-4-2)28(33)27(32)25-23-13-9-10-14-24(23)30-26(25)21-15-17-22(29)18-16-21/h9-10,13-18,30H,3-8,11-12,19-20H2,1-2H3
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0.370n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [11C]PBR28 from TSPO in rat kidney mitochondrial membrane


J Med Chem 54: 366-73 (2011)


Article DOI: 10.1021/jm101230g
BindingDB Entry DOI: 10.7270/Q2ZC83T4
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50160895
PNG
(3-[4-(5-Bromo-thiophen-2-yl)-phenyl]-8-methyl-8-az...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1)-c1ccc(Br)s1)N2C |TLB:24:23:4.10.9:6.7,THB:2:4:23:6.7,11:10:23:6.7|
Show InChI InChI=1S/C20H22BrNO2S/c1-22-14-7-8-16(22)19(20(23)24-2)15(11-14)12-3-5-13(6-4-12)17-9-10-18(21)25-17/h3-6,9-10,14-16,19H,7-8,11H2,1-2H3
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0.380n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex


Bioorg Med Chem Lett 15: 1131-3 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.014
BindingDB Entry DOI: 10.7270/Q2PK0GXK
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50383117
PNG
(CHEMBL2031737)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human H3 receptor


J Med Chem 55: 2406-15 (2012)


Article DOI: 10.1021/jm201690h
BindingDB Entry DOI: 10.7270/Q2BR8T6Z
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50175646
PNG
(3-(3',5'-difluoro-biphenyl-4-yl)-8-methyl-8-aza-bi...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cc(F)cc(F)c1)N2C |TLB:26:25:6.7:4.10.9,THB:2:4:6.7:25,11:10:6.7:25|
Show InChI InChI=1S/C22H23F2NO2/c1-25-18-7-8-20(25)21(22(26)27-2)19(12-18)14-5-3-13(4-6-14)15-9-16(23)11-17(24)10-15/h3-6,9-11,18-21H,7-8,12H2,1-2H3
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0.410n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex


Bioorg Med Chem Lett 16: 217-20 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.016
BindingDB Entry DOI: 10.7270/Q2R210Z2
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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0.410n/an/an/an/an/an/an/an/a



Yale School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter (SERT) in rat forebrain tissue


Bioorg Med Chem Lett 14: 2117-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.043
BindingDB Entry DOI: 10.7270/Q2WS8SQK
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM22166
PNG
(3-(4-iodophenyl)tropane-2-carboxylic acid methyl e...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc(I)cc1)C(=O)OC)N2C |TLB:16:6:20:3.2|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
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0.460n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate


Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50010195
PNG
((3S,5R)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3
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0.460n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex


Bioorg Med Chem Lett 15: 1131-3 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.014
BindingDB Entry DOI: 10.7270/Q2PK0GXK
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Affinity for Serotonin transporter by displacing [3H]-Paroxetine from rat forebrain


Bioorg Med Chem Lett 10: 1783-5 (2000)


BindingDB Entry DOI: 10.7270/Q2N015RT
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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0.480n/an/an/an/an/an/an/an/a



Yale School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to dopamine transporter in membranes of cells selectively expressing the human genes for DAT


Bioorg Med Chem Lett 14: 2117-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.043
BindingDB Entry DOI: 10.7270/Q2WS8SQK
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50175640
PNG
(3-(3'-fluoro-biphenyl-4-yl)-8-methyl-8-aza-bicyclo...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cccc(F)c1)N2C |TLB:25:24:6.7:4.10.9,THB:2:4:6.7:24,11:10:6.7:24|
Show InChI InChI=1S/C22H24FNO2/c1-24-18-10-11-20(24)21(22(25)26-2)19(13-18)15-8-6-14(7-9-15)16-4-3-5-17(23)12-16/h3-9,12,18-21H,10-11,13H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex


Bioorg Med Chem Lett 16: 217-20 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.016
BindingDB Entry DOI: 10.7270/Q2R210Z2
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50060095
PNG
(2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]...)
Show SMILES CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22Cl3N3O/c1-3-9-26(10-4-2)19(28)12-18-20(14-5-7-15(22)8-6-14)25-21-17(24)11-16(23)13-27(18)21/h5-8,11,13H,3-4,9-10,12H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane


J Med Chem 54: 366-73 (2011)


Article DOI: 10.1021/jm101230g
BindingDB Entry DOI: 10.7270/Q2ZC83T4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50113325
PNG
((4-Fluoro-phenyl)-{1-[2-(3-iodo-phenyl)-ethyl]-pip...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCc2cccc(I)c2)CC1
Show InChI InChI=1S/C20H21FINO/c21-18-6-4-16(5-7-18)20(24)17-9-12-23(13-10-17)11-8-15-2-1-3-19(22)14-15/h1-7,14,17H,8-13H2
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0.510n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]-ketanserin as radiolig...


J Med Chem 45: 2319-24 (2002)


BindingDB Entry DOI: 10.7270/Q2B27TM2
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50253754
PNG
(4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N-m...)
Show SMILES CNC(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)
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0.600n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor


J Med Chem 51: 6034-43 (2008)


Article DOI: 10.1021/jm800510m
BindingDB Entry DOI: 10.7270/Q2BV7GFM
More data for this
Ligand-Target Pair
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