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Compile Data Set for Download or QSAR

Found 313 hits with Last Name = 'parikh' and Initial = 'v'   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350987
PNG
(CHEMBL1818233)
Show SMILES CC1(O)CCN(Cc2ccc(cc2)-c2ccccc2S(=O)(=O)N2CCCC2)CC1
Show InChI InChI=1S/C23H30N2O3S/c1-23(26)12-16-24(17-13-23)18-19-8-10-20(11-9-19)21-6-2-3-7-22(21)29(27,28)25-14-4-5-15-25/h2-3,6-11,26H,4-5,12-18H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.850n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240887
PNG
(CHEMBL4066731)
PDB
MMDB

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1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350958
PNG
(CHEMBL1818236)
Show SMILES OCCC1CCN(Cc2ccc(cc2)-c2ccccc2S(=O)(=O)N2CCCC[C@H]2CO)CC1 |r|
Show InChI InChI=1S/C26H36N2O4S/c29-18-14-21-12-16-27(17-13-21)19-22-8-10-23(11-9-22)25-6-1-2-7-26(25)33(31,32)28-15-4-3-5-24(28)20-30/h1-2,6-11,21,24,29-30H,3-5,12-20H2/t24-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350976
PNG
(CHEMBL1818341)
Show SMILES CC(C)CNCc1ccc(cc1)-c1ccccc1S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3
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1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by GTPgamma S binding assay


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50073839
PNG
(CHEMBL283066 | [4-(1,3-Dioxo-1,3-dihydro-isoindol-...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H42N3O6P/c1-25(2)23-31(33(40)36-28-15-7-4-8-16-28)37-32(39)27(20-19-26-13-5-3-6-14-26)24-45(43,44)22-12-11-21-38-34(41)29-17-9-10-18-30(29)35(38)42/h3-10,13-18,25,27,31H,11-12,19-24H2,1-2H3,(H,36,40)(H,37,39)(H,43,44)/t27-,31-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant matrix metalloprotease-3 (MMP-3)


Bioorg Med Chem Lett 9: 127-32 (1999)


BindingDB Entry DOI: 10.7270/Q2JD4VZ4
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240900
PNG
(CHEMBL4091620)
PDB
MMDB

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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50350990
PNG
(CHEMBL1818334)
Show SMILES CC(C)C[C@@]1(CCN(CC2CC2)C1)c1cccc(O)c1 |r|
Show InChI InChI=1S/C18H27NO/c1-14(2)11-18(16-4-3-5-17(20)10-16)8-9-19(13-18)12-15-6-7-15/h3-5,10,14-15,20H,6-9,11-13H2,1-2H3/t18-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor by GTPgamma S binding assay


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50426340
PNG
(CHEMBL2321943)
Show SMILES COc1cc2N(O)C(=O)[C@@H](N)Cc2cc1Oc1ccccc1 |r|
Show InChI InChI=1S/C16H16N2O4/c1-21-14-9-13-10(7-12(17)16(19)18(13)20)8-15(14)22-11-5-3-2-4-6-11/h2-6,8-9,12,20H,7,17H2,1H3/t12-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis


ACS Med Chem Lett 4: 37-40 (2013)


Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350956
PNG
(CHEMBL1818234)
Show SMILES O=S(=O)(N1CCCC1)c1ccccc1-c1ccc(CN2C[C@H]3C[C@@H]2CCC3)cc1 |r|
Show InChI InChI=1S/C24H30N2O2S/c27-29(28,26-14-3-4-15-26)24-9-2-1-8-23(24)21-12-10-19(11-13-21)17-25-18-20-6-5-7-22(25)16-20/h1-2,8-13,20,22H,3-7,14-18H2/t20-,22+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350983
PNG
(CHEMBL1818330)
Show SMILES COC1CCN(Cc2ccc(cc2)-c2ccccc2S(=O)(=O)N2CCCC2)CC1
Show InChI InChI=1S/C23H30N2O3S/c1-28-21-12-16-24(17-13-21)18-19-8-10-20(11-9-19)22-6-2-3-7-23(22)29(26,27)25-14-4-5-15-25/h2-3,6-11,21H,4-5,12-18H2,1H3
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2.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350990
PNG
(CHEMBL1818334)
Show SMILES CC(C)C[C@@]1(CCN(CC2CC2)C1)c1cccc(O)c1 |r|
Show InChI InChI=1S/C18H27NO/c1-14(2)11-18(16-4-3-5-17(20)10-16)8-9-19(13-18)12-15-6-7-15/h3-5,10,14-15,20H,6-9,11-13H2,1-2H3/t18-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by GTPgamma S binding assay


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350985
PNG
(CHEMBL1818332)
Show SMILES CC1(CNCc2ccc(cc2)-c2ccccc2S(=O)(=O)N2CCCC2)COC1
Show InChI InChI=1S/C22H28N2O3S/c1-22(16-27-17-22)15-23-14-18-8-10-19(11-9-18)20-6-2-3-7-21(20)28(25,26)24-12-4-5-13-24/h2-3,6-11,23H,4-5,12-17H2,1H3
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2.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240888
PNG
(CHEMBL4094256)
PDB
MMDB

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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350976
PNG
(CHEMBL1818341)
Show SMILES CC(C)CNCc1ccc(cc1)-c1ccccc1S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240881
PNG
(CHEMBL4090712)
PDB
MMDB

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3.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350973
PNG
(CHEMBL1818337)
Show SMILES CC(C)CNCc1ccc(cc1)-c1ccccc1S(=O)(=O)N1CCOC[C@H]1C |r|
Show InChI InChI=1S/C22H30N2O3S/c1-17(2)14-23-15-19-8-10-20(11-9-19)21-6-4-5-7-22(21)28(25,26)24-12-13-27-16-18(24)3/h4-11,17-18,23H,12-16H2,1-3H3/t18-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350957
PNG
(CHEMBL1818235)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2C[C@H]3C[C@@H]2CCC3)cc1 |r|
Show InChI InChI=1S/C26H34N2O3S/c1-31-19-24-8-5-15-28(24)32(29,30)26-10-3-2-9-25(26)22-13-11-20(12-14-22)17-27-18-21-6-4-7-23(27)16-21/h2-3,9-14,21,23-24H,4-8,15-19H2,1H3/t21-,23+,24+/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240885
PNG
(CHEMBL4064010)
PDB
MMDB

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3.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240890
PNG
(CHEMBL4078647)
PDB
MMDB

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4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350972
PNG
(CHEMBL1818336)
Show SMILES CO[C@@H]1CCCN1S(=O)(=O)c1ccccc1-c1ccc(CNCC(C)C)cc1 |r|
Show InChI InChI=1S/C22H30N2O3S/c1-17(2)15-23-16-18-10-12-19(13-11-18)20-7-4-5-8-21(20)28(25,26)24-14-6-9-22(24)27-3/h4-5,7-8,10-13,17,22-23H,6,9,14-16H2,1-3H3/t22-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222081
PNG
(CHEMBL327654)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1cccnc1 |t:4|
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5.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 269-71 (2003)


BindingDB Entry DOI: 10.7270/Q2GQ7108
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240884
PNG
(CHEMBL4085572)
PDB
MMDB

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5.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350984
PNG
(CHEMBL1818331)
Show SMILES CN(C)CCNCc1ccc(cc1)-c1ccccc1S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C21H29N3O2S/c1-23(2)16-13-22-17-18-9-11-19(12-10-18)20-7-3-4-8-21(20)27(25,26)24-14-5-6-15-24/h3-4,7-12,22H,5-6,13-17H2,1-2H3
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5.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50073823
PNG
(CHEMBL24871 | {4-[((S)-1-Acetyl-pyrrolidine-2-carb...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)[C@@H]1CCCN1C(C)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C34H49N4O6P/c1-25(2)23-30(33(41)36-29-15-8-5-9-16-29)37-32(40)28(19-18-27-13-6-4-7-14-27)24-45(43,44)22-11-10-20-35-34(42)31-17-12-21-38(31)26(3)39/h4-9,13-16,25,28,30-31H,10-12,17-24H2,1-3H3,(H,35,42)(H,36,41)(H,37,40)(H,43,44)/t28-,30-,31+/m1/s1
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6.10n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant matrix metalloprotease-2 (MMP-2)


Bioorg Med Chem Lett 9: 127-32 (1999)


BindingDB Entry DOI: 10.7270/Q2JD4VZ4
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240882
PNG
(CHEMBL4063837)
PDB
MMDB

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6.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222052
PNG
(CHEMBL329548)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1cccs1 |t:4|
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6.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 269-71 (2003)


BindingDB Entry DOI: 10.7270/Q2GQ7108
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240879
PNG
(CHEMBL4089073)
PDB
MMDB

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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50426341
PNG
(CHEMBL2321944)
Show SMILES N[C@H]1Cc2cc(Oc3ccccc3)ccc2N(O)C1=O |r|
Show InChI InChI=1S/C15H14N2O3/c16-13-9-10-8-12(20-11-4-2-1-3-5-11)6-7-14(10)17(19)15(13)18/h1-8,13,19H,9,16H2/t13-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis


ACS Med Chem Lett 4: 37-40 (2013)


Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350974
PNG
(CHEMBL1818339)
Show SMILES CC(C)N(C)S(=O)(=O)c1ccccc1-c1ccc(CNC2CCCC2)cc1
Show InChI InChI=1S/C22H30N2O2S/c1-17(2)24(3)27(25,26)22-11-7-6-10-21(22)19-14-12-18(13-15-19)16-23-20-8-4-5-9-20/h6-7,10-15,17,20,23H,4-5,8-9,16H2,1-3H3
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7.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50386310
PNG
(CHEMBL2049092)
Show SMILES COc1ccc2C[C@H](N)C(=O)N(O)c2c1 |r|
Show InChI InChI=1S/C10H12N2O3/c1-15-7-3-2-6-4-8(11)10(13)12(14)9(6)5-7/h2-3,5,8,14H,4,11H2,1H3/t8-/m0/s1
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7.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis


ACS Med Chem Lett 4: 37-40 (2013)


Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350971
PNG
(CHEMBL1818232)
Show SMILES CC(C)(C)CCNCc1ccc(cc1)-c1cccnc1S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C22H31N3O2S/c1-22(2,3)12-14-23-17-18-8-10-19(11-9-18)20-7-6-13-24-21(20)28(26,27)25-15-4-5-16-25/h6-11,13,23H,4-5,12,14-17H2,1-3H3
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8.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350982
PNG
(CHEMBL1818329)
Show SMILES COC[C@H](C)NCc1ccc(cc1)-c1ccccc1S(=O)(=O)N1CCCC1 |r|
Show InChI InChI=1S/C21H28N2O3S/c1-17(16-26-2)22-15-18-9-11-19(12-10-18)20-7-3-4-8-21(20)27(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3/t17-/m0/s1
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8.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350961
PNG
(CHEMBL1818325)
Show SMILES OCCC1CCN(Cc2ccc(cc2F)-c2ccccc2S(=O)(=O)N2CCCCC2)CC1
Show InChI InChI=1S/C25H33FN2O3S/c26-24-18-21(8-9-22(24)19-27-15-10-20(11-16-27)12-17-29)23-6-2-3-7-25(23)32(30,31)28-13-4-1-5-14-28/h2-3,6-9,18,20,29H,1,4-5,10-17,19H2
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8.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350991
PNG
(CHEMBL1818335)
Show SMILES O[C@@H]1Cc2ccccc2[C@@H]1NCc1ccc(cc1)-c1ccccc1S(=O)(=O)N1CCCCC1 |r|
Show InChI InChI=1S/C27H30N2O3S/c30-25-18-22-8-2-3-10-24(22)27(25)28-19-20-12-14-21(15-13-20)23-9-4-5-11-26(23)33(31,32)29-16-6-1-7-17-29/h2-5,8-15,25,27-28,30H,1,6-7,16-19H2/t25-,27+/m1/s1
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9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by GTPgamma S binding assay


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240894
PNG
(CHEMBL4101988)
PDB
MMDB

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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350960
PNG
(CHEMBL1818324)
Show SMILES CC(C)CNCc1ccc(cc1F)-c1ccccc1S(=O)(=O)N1CCOC[C@H]1C |r|
Show InChI InChI=1S/C22H29FN2O3S/c1-16(2)13-24-14-19-9-8-18(12-21(19)23)20-6-4-5-7-22(20)29(26,27)25-10-11-28-15-17(25)3/h4-9,12,16-17,24H,10-11,13-15H2,1-3H3/t17-/m1/s1
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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222056
PNG
(CHEMBL94017)
Show SMILES COc1cccc(c1)-c1cccc(NC2=NCCN2)c1C |t:15|
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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 269-71 (2003)


BindingDB Entry DOI: 10.7270/Q2GQ7108
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240889
PNG
(CHEMBL4086495)
PDB
MMDB

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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350975
PNG
(CHEMBL1818340)
Show SMILES CC(C)N(C)S(=O)(=O)c1ccccc1-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C22H30N2O2S/c1-18(2)23(3)27(25,26)22-10-6-5-9-21(22)20-13-11-19(12-14-20)17-24-15-7-4-8-16-24/h5-6,9-14,18H,4,7-8,15-17H2,1-3H3
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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350981
PNG
(CHEMBL1818328)
Show SMILES O=S(=O)(N1CCCC1)c1ccccc1-c1ccc(CNC2CCOCC2)cc1
Show InChI InChI=1S/C22H28N2O3S/c25-28(26,24-13-3-4-14-24)22-6-2-1-5-21(22)19-9-7-18(8-10-19)17-23-20-11-15-27-16-12-20/h1-2,5-10,20,23H,3-4,11-17H2
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11n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222051
PNG
(CHEMBL90118)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1ccsc1 |t:4|
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11n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 269-71 (2003)


BindingDB Entry DOI: 10.7270/Q2GQ7108
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350986
PNG
(CHEMBL1818333)
Show SMILES C[C@@H]1COCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2CCN(C)CC2)cc1 |r|
Show InChI InChI=1S/C23H31N3O3S/c1-19-18-29-16-15-26(19)30(27,28)23-6-4-3-5-22(23)21-9-7-20(8-10-21)17-25-13-11-24(2)12-14-25/h3-10,19H,11-18H2,1-2H3/t19-/m1/s1
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13n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50386292
PNG
(CHEMBL2047851)
Show SMILES N[C@H]1Cc2ccccc2N(O)C1=O |r|
Show InChI InChI=1S/C9H10N2O2/c10-7-5-6-3-1-2-4-8(6)11(13)9(7)12/h1-4,7,13H,5,10H2/t7-/m0/s1
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14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis


ACS Med Chem Lett 4: 37-40 (2013)


Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50350980
PNG
(CHEMBL1818327)
Show SMILES C[C@@H]1COCCN1S(=O)(=O)c1ccccc1-c1ccc(CNC2CCOCC2)cc1 |r|
Show InChI InChI=1S/C23H30N2O4S/c1-18-17-29-15-12-25(18)30(26,27)23-5-3-2-4-22(23)20-8-6-19(7-9-20)16-24-21-10-13-28-14-11-21/h2-9,18,21,24H,10-17H2,1H3/t18-/m1/s1
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14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 54: 5868-77 (2011)


Article DOI: 10.1021/jm2006035
BindingDB Entry DOI: 10.7270/Q2X63NBJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240883
PNG
(CHEMBL4099357)
PDB
MMDB

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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50130287
PNG
((4,5-Dihydro-1H-imidazol-2-yl)-(2-methyl-biphenyl-...)
Show SMILES [#6]-c1c(cccc1-c1ccccc1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C16H17N3/c1-12-14(13-6-3-2-4-7-13)8-5-9-15(12)19-16-17-10-11-18-16/h2-9H,10-11H2,1H3,(H2,17,18,19)
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16n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 269-71 (2003)


BindingDB Entry DOI: 10.7270/Q2GQ7108
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240886
PNG
(CHEMBL4077717)
PDB
MMDB

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16n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50222052
PNG
(CHEMBL329548)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1cccs1 |t:4|
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17n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 269-71 (2003)


BindingDB Entry DOI: 10.7270/Q2GQ7108
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222053
PNG
(CHEMBL90752)
Show SMILES Cc1cccc(c1)-c1cccc(NC2=NCCN2)c1C |t:14|
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18n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 269-71 (2003)


BindingDB Entry DOI: 10.7270/Q2GQ7108
More data for this
Ligand-Target Pair
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