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Compile Data Set for Download or QSAR

Found 530 hits with Last Name = 'pike' and Initial = 'vw'   
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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50215552
PNG
(3-fluoro-5-(2-(2-(fluoromethyl)thiazol-4-yl)ethyny...)
Show SMILES FCc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
Show InChI InChI=1S/C13H6F2N2S/c14-6-13-17-12(8-18-13)2-1-9-3-10(7-16)5-11(15)4-9/h3-5,8H,6H2
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0.0360n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain


J Med Chem 54: 901-8 (2012)


Article DOI: 10.1021/jm101430m
BindingDB Entry DOI: 10.7270/Q26Q1Z7T
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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50258612
PNG
(3-Fluoro-5-cyano-1-(2-methylthiazol-4-ylethynyl)be...)
Show SMILES Cc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
Show InChI InChI=1S/C13H7FN2S/c1-9-16-13(8-17-9)3-2-10-4-11(7-15)6-12(14)5-10/h4-6,8H,1H3
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0.0800n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain


J Med Chem 54: 901-8 (2012)


Article DOI: 10.1021/jm101430m
BindingDB Entry DOI: 10.7270/Q26Q1Z7T
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
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
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
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
HTR4


(GUINEA PIG)
BDBM50327858
PNG
((1-Butylpiperidin-4-yl)methyl 8-amino-7-iodo-2,3-d...)
Show SMILES CCCCN1CCC(COC(=O)c2cc(I)c(N)c3OCCOc23)CC1
Show InChI InChI=1S/C19H27IN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3
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0.200n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes


J Med Chem 53: 7035-47 (2010)


Article DOI: 10.1021/jm100668r
BindingDB Entry DOI: 10.7270/Q2BR8SD7
More data for this
Ligand-Target Pair
HTR4


(GUINEA PIG)
BDBM50327865
PNG
((1-Butylpiperidin-4-yl)methyl 4-Amino-3-(2-fluoroe...)
Show SMILES CCCCN1CCC(COC(=O)c2ccc(N)c(OCCF)c2)CC1
Show InChI InChI=1S/C19H29FN2O3/c1-2-3-9-22-10-6-15(7-11-22)14-25-19(23)16-4-5-17(21)18(13-16)24-12-8-20/h4-5,13,15H,2-3,6-12,14,21H2,1H3
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0.215n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes


J Med Chem 53: 7035-47 (2010)


Article DOI: 10.1021/jm100668r
BindingDB Entry DOI: 10.7270/Q2BR8SD7
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
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
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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50336827
PNG
(3-[(2-Aminothiazol)-4-ethynyl]-5-fluorobenzonitril...)
Show SMILES Nc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
Show InChI InChI=1S/C12H6FN3S/c13-10-4-8(3-9(5-10)6-14)1-2-11-7-17-12(15)16-11/h3-5,7H,(H2,15,16)
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0.25n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain


J Med Chem 54: 901-8 (2012)


Article DOI: 10.1021/jm101430m
BindingDB Entry DOI: 10.7270/Q26Q1Z7T
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)
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50336830
PNG
(3-((2-Chlorothiazol)-4-yl)ethynyl)benzonitrile | C...)
Show SMILES Clc1nc(cs1)C#Cc1cccc(c1)C#N
Show InChI InChI=1S/C12H5ClN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H
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0.270n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain


J Med Chem 54: 901-8 (2012)


Article DOI: 10.1021/jm101430m
BindingDB Entry DOI: 10.7270/Q26Q1Z7T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50336843
PNG
(3-((2-Fluorothiazol-4-yl)ethynyl)-5-fluorobenzonit...)
Show SMILES Fc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
Show InChI InChI=1S/C12H4F2N2S/c13-10-4-8(3-9(5-10)6-15)1-2-11-7-17-12(14)16-11/h3-5,7H
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0.280n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain


J Med Chem 54: 901-8 (2012)


Article DOI: 10.1021/jm101430m
BindingDB Entry DOI: 10.7270/Q26Q1Z7T
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
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50253862
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-iodophenyl)sulfonyl]...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(I)cc1 |r,t:8|
Show InChI InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
HTR4


(GUINEA PIG)
BDBM50327863
PNG
((1-Butylpiperidin-4-yl)methyl 8-Amino-7-fluoro-2,3...)
Show SMILES CCCCN1CCC(COC(=O)c2cc(F)c(N)c3OCCOc23)CC1
Show InChI InChI=1S/C19H27FN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3
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0.334n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes


J Med Chem 53: 7035-47 (2010)


Article DOI: 10.1021/jm100668r
BindingDB Entry DOI: 10.7270/Q2BR8SD7
More data for this
Ligand-Target Pair
HTR4


(GUINEA PIG)
BDBM50327864
PNG
((1-Butylpiperidin-4-yl)methyl 4-Amino-3-(fluoromet...)
Show SMILES CCCCN1CCC(COC(=O)c2ccc(N)c(OCF)c2)CC1
Show InChI InChI=1S/C18H27FN2O3/c1-2-3-8-21-9-6-14(7-10-21)12-23-18(22)15-4-5-16(20)17(11-15)24-13-19/h4-5,11,14H,2-3,6-10,12-13,20H2,1H3
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0.334n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes


J Med Chem 53: 7035-47 (2010)


Article DOI: 10.1021/jm100668r
BindingDB Entry DOI: 10.7270/Q2BR8SD7
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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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 CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50336831
PNG
(3-((2-Chlorothiazol)-4-yl)ethynyl)-5-fluorobenzoni...)
Show SMILES Fc1cc(cc(c1)C#Cc1csc(Cl)n1)C#N
Show InChI InChI=1S/C12H4ClFN2S/c13-12-16-11(7-17-12)2-1-8-3-9(6-15)5-10(14)4-8/h3-5,7H
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0.400n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain


J Med Chem 54: 901-8 (2012)


Article DOI: 10.1021/jm101430m
BindingDB Entry DOI: 10.7270/Q26Q1Z7T
More data for this
Ligand-Target Pair
HTR4


(GUINEA PIG)
BDBM50327859
PNG
((1-Butylpiperidin-4-yl)methyl 8-amino-7-cyano-2,3-...)
Show SMILES CCCCN1CCC(COC(=O)c2cc(C#N)c(N)c3OCCOc23)CC1
Show InChI InChI=1S/C20H27N3O4/c1-2-3-6-23-7-4-14(5-8-23)13-27-20(24)16-11-15(12-21)17(22)19-18(16)25-9-10-26-19/h11,14H,2-10,13,22H2,1H3
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0.450n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes


J Med Chem 53: 7035-47 (2010)


Article DOI: 10.1021/jm100668r
BindingDB Entry DOI: 10.7270/Q2BR8SD7
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50253826
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
HTR4


(GUINEA PIG)
BDBM50327860
PNG
((1-Butylpiperidin-4-yl)methyl 7-chloro-8-(methylam...)
Show SMILES CCCCN1CCC(COC(=O)c2cc(Cl)c(NC)c3OCCOc23)CC1
Show InChI InChI=1S/C20H29ClN2O4/c1-3-4-7-23-8-5-14(6-9-23)13-27-20(24)15-12-16(21)17(22-2)19-18(15)25-10-11-26-19/h12,14,22H,3-11,13H2,1-2H3
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0.577n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes


J Med Chem 53: 7035-47 (2010)


Article DOI: 10.1021/jm100668r
BindingDB Entry DOI: 10.7270/Q2BR8SD7
More data for this
Ligand-Target Pair
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
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50229594
PNG
(CHEMBL253597 | N-(2-methoxybenzyl)-N-(4-phenoxypyr...)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
Show InChI InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3
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0.680n/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))
BDBM50229596
PNG
(1-(2-chlorophenyl)-N-methyl-N-[(1S)-1-methylpropyl...)
Show SMILES CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m0/s1
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0.730n/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
HTR4


(GUINEA PIG)
BDBM50327861
PNG
((1-Butylpiperidin-4-yl)methyl 4-Amino-3-methoxyben...)
Show SMILES CCCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
Show InChI InChI=1S/C18H28N2O3/c1-3-4-9-20-10-7-14(8-11-20)13-23-18(21)15-5-6-16(19)17(12-15)22-2/h5-6,12,14H,3-4,7-11,13,19H2,1-2H3
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0.738n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes


J Med Chem 53: 7035-47 (2010)


Article DOI: 10.1021/jm100668r
BindingDB Entry DOI: 10.7270/Q2BR8SD7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
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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0.800n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]Pentazocine from rat sigma 1 receptor in rat PC12 cells


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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50336826
PNG
(3-[(2-Aminothiazol)-4-ethynyl]benzonitrile | CHEMB...)
Show SMILES Nc1nc(cs1)C#Cc1cccc(c1)C#N
Show InChI InChI=1S/C12H7N3S/c13-7-10-3-1-2-9(6-10)4-5-11-8-16-12(14)15-11/h1-3,6,8H,(H2,14,15)
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0.900n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain


J Med Chem 54: 901-8 (2012)


Article DOI: 10.1021/jm101430m
BindingDB Entry DOI: 10.7270/Q26Q1Z7T
More data for this
Ligand-Target Pair
HTR4


(GUINEA PIG)
BDBM50327862
PNG
((1-Propylpiperidin-4-yl)methyl 4-Amino-3-methoxybe...)
Show SMILES CCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
Show InChI InChI=1S/C17H26N2O3/c1-3-8-19-9-6-13(7-10-19)12-22-17(20)14-4-5-15(18)16(11-14)21-2/h4-5,11,13H,3,6-10,12,18H2,1-2H3
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0.901n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes


J Med Chem 53: 7035-47 (2010)


Article DOI: 10.1021/jm100668r
BindingDB Entry DOI: 10.7270/Q2BR8SD7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50336835
PNG
(3-((2-Bromothiazol)-4-ethynyl)-5-fluorobenzonitril...)
Show SMILES Fc1cc(cc(c1)C#Cc1csc(Br)n1)C#N
Show InChI InChI=1S/C12H4BrFN2S/c13-12-16-11(7-17-12)2-1-8-3-9(6-15)5-10(14)4-8/h3-5,7H
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0.950n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain


J Med Chem 54: 901-8 (2012)


Article DOI: 10.1021/jm101430m
BindingDB Entry DOI: 10.7270/Q26Q1Z7T
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
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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0.997n/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
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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1n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
BindingDB Entry DOI: 10.7270/Q2KS6SJS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA A receptor alpha-6/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50229594
PNG
(CHEMBL253597 | N-(2-methoxybenzyl)-N-(4-phenoxypyr...)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
Show InChI InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3
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>1n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to GABA alpha-6-beta-2-gamma-2 receptor


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
GABA receptor alpha-1/beta-1/gamma-2 subunit


(Homo sapiens (Human))
BDBM50229594
PNG
(CHEMBL253597 | N-(2-methoxybenzyl)-N-(4-phenoxypyr...)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
Show InChI InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3
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>1n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to GABA alpha-1-beta-1-gamma-2 receptor


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
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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1n/an/an/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity at NET


Bioorg Med Chem 15: 616-25 (2006)


Article DOI: 10.1016/j.bmc.2006.10.065
BindingDB Entry DOI: 10.7270/Q22B8XPV
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50383118
PNG
(CHEMBL2031738)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H22FNO2/c1-15-3-2-11-24(15)12-10-20-14-18-13-17(6-9-21(18)26-20)22(25)16-4-7-19(23)8-5-16/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
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1n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to rat 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
Alpha-2A adrenergic 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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1n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from adrenergic alpha2A 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
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50335268
PNG
(2-(2-(4-fluorophenyl)-1-methyl-1H-indol-3-yl)-N,N-...)
Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)n(C)c2ccccc12
Show InChI InChI=1S/C29H37FN2O2/c1-4-6-8-12-20-32(21-13-9-7-5-2)29(34)28(33)26-24-14-10-11-15-25(24)31(3)27(26)22-16-18-23(30)19-17-22/h10-11,14-19H,4-9,12-13,20-21H2,1-3H3
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1.07n/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
Dopamine receptors; D2 & D4


(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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1.10n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from dopamine D4 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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