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Compile Data Set for Download or QSAR

Found 559 hits with Last Name = 'mclean' and Initial = 's'   
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
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity towards NK1 receptor in the striatal membranes of guinea pig


J Med Chem 36: 3197-201 (1993)


BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL




J Med Chem 36: 3197-201 (1993)


BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50014156
PNG
(4-(2-Methoxy-phenyl)-2-(5-methyl-1H-imidazol-4-ylm...)
Show SMILES COc1ccccc1-c1csc(Cc2[nH]cnc2C)n1
Show InChI InChI=1S/C15H15N3OS/c1-10-12(17-9-16-10)7-15-18-13(8-20-15)11-5-3-4-6-14(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,16,17)
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0.420n/an/an/an/an/an/an/an/a



Pfizer central Research

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells


J Med Chem 33: 2715-20 (1990)


BindingDB Entry DOI: 10.7270/Q2H995S5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50306288
PNG
(4-(1-(cyclopropylmethyl)-3-(3-hydroxyphenyl)piperi...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)C1(CCCN(CC2CC2)C1)c1cccc(O)c1
Show InChI InChI=1S/C26H34N2O2/c1-3-28(4-2)25(30)21-11-13-22(14-12-21)26(23-7-5-8-24(29)17-23)15-6-16-27(19-26)18-20-9-10-20/h5,7-8,11-14,17,20,29H,3-4,6,9-10,15-16,18-19H2,1-2H3
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0.800n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem Lett 20: 503-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.113
BindingDB Entry DOI: 10.7270/Q2C53KX1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50306298
PNG
(CHEMBL595472 | N,N-diethyl-4-(4-(3-hydroxyphenyl)-...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)C1(CCN(CCc2ccccc2)CC1)c1cccc(O)c1
Show InChI InChI=1S/C30H36N2O2/c1-3-32(4-2)29(34)25-13-15-26(16-14-25)30(27-11-8-12-28(33)23-27)18-21-31(22-19-30)20-17-24-9-6-5-7-10-24/h5-16,23,33H,3-4,17-22H2,1-2H3
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0.900n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem Lett 20: 503-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.113
BindingDB Entry DOI: 10.7270/Q2C53KX1
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50014174
PNG
(2-(1H-Imidazol-4-ylmethyl)-4-phenyl-thiazole | CHE...)
Show SMILES C(c1cnc[nH]1)c1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C13H11N3S/c1-2-4-10(5-3-1)12-8-17-13(16-12)6-11-7-14-9-15-11/h1-5,7-9H,6H2,(H,14,15)
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0.990n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 33: 13-6 (1990)


BindingDB Entry DOI: 10.7270/Q29S1RNB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50309873
PNG
(4-(6-Chlorooxazolo[4,5-b]pyridin-2-yl)-1,4-diazabi...)
Show SMILES Clc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(-1.41,-19.11,;-1.97,-20.56,;-.99,-21.77,;-1.55,-23.21,;-3.08,-23.45,;-3.94,-24.73,;-5.43,-24.32,;-5.49,-22.78,;-4.05,-22.24,;-3.49,-20.8,;-6.76,-25.09,;-6.39,-26.56,;-7.4,-25.84,;-8.78,-25.91,;-8.85,-24.2,;-8.23,-23.06,;-8.17,-24.47,;-9.47,-25.17,;-9.77,-26.61,)|
Show InChI InChI=1S/C13H15ClN4O/c14-9-7-11-12(15-8-9)16-13(19-11)18-6-5-17-3-1-10(18)2-4-17/h7-8,10H,1-6H2
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1n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells


J Med Chem 53: 1222-37 (2010)


Article DOI: 10.1021/jm9015075
BindingDB Entry DOI: 10.7270/Q2QN66W3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50014164
PNG
(8-[2-(5-Methyl-1H-imidazol-4-ylmethyl)-thiazol-4-y...)
Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1cccc2cccnc12
Show InChI InChI=1S/C17H14N4S/c1-11-14(20-10-19-11)8-16-21-15(9-22-16)13-6-2-4-12-5-3-7-18-17(12)13/h2-7,9-10H,8H2,1H3,(H,19,20)
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1n/an/an/an/an/an/an/an/a



Pfizer central Research

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells


J Med Chem 33: 2715-20 (1990)


BindingDB Entry DOI: 10.7270/Q2H995S5
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus)
BDBM50013045
PNG
(3-[2-(2-Methyl-imidazol-1-ylmethyl)-thiazol-4-yl]-...)
Show SMILES Cc1nccn1Cc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C16H14N4S/c1-11-17-6-7-20(11)9-16-19-15(10-21-16)13-8-18-14-5-3-2-4-12(13)14/h2-8,10,18H,9H2,1H3
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>1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus)
BDBM50013044
PNG
(1-Benzylguanidine | CHEMBL288640 | N-Benzyl-guanid...)
Show SMILES NC(=N)NCc1ccccc1
Show InChI InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)
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>1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus)
BDBM50013040
PNG
(CHEMBL93244 | N-[4-(1H-Indol-3-yl)-thiazol-2-ylmet...)
Show SMILES CN(Cc1nc(cs1)-c1c[nH]c2ccccc12)C(N)=N
Show InChI InChI=1S/C14H15N5S/c1-19(14(15)16)7-13-18-12(8-20-13)10-6-17-11-5-3-2-4-9(10)11/h2-6,8,17H,7H2,1H3,(H3,15,16)
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>1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus)
BDBM50013046
PNG
(1-(Thiophen-2-ylmethyl)guanidine | CHEMBL93064 | N...)
Show SMILES NC(=N)NCc1cccs1
Show InChI InChI=1S/C6H9N3S/c7-6(8)9-4-5-2-1-3-10-5/h1-3H,4H2,(H4,7,8,9)
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>1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of [3H]U-69,593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells


Bioorg Med Chem Lett 10: 523-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BG2N79
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50086359
PNG
(CHEMBL147191 | N-Cyclohexylmethyl-2,2-dimethyl-3-m...)
Show SMILES CNC(c1ccccc1)C(C)(C)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C19H30N2O/c1-19(2,17(20-3)16-12-8-5-9-13-16)18(22)21-14-15-10-6-4-7-11-15/h5,8-9,12-13,15,17,20H,4,6-7,10-11,14H2,1-3H3,(H,21,22)
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1.20n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of [3H]U-69,593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells


Bioorg Med Chem Lett 10: 523-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BG2N79
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50306293
PNG
(4-(1-((1H-imidazol-2-yl)methyl)-3-(3-hydroxyphenyl...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)C1(CCCN(Cc2ncc[nH]2)C1)c1cccc(O)c1
Show InChI InChI=1S/C26H32N4O2/c1-3-30(4-2)25(32)20-9-11-21(12-10-20)26(22-7-5-8-23(31)17-22)13-6-16-29(19-26)18-24-27-14-15-28-24/h5,7-12,14-15,17,31H,3-4,6,13,16,18-19H2,1-2H3,(H,27,28)
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1.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem Lett 20: 503-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.113
BindingDB Entry DOI: 10.7270/Q2C53KX1
More data for this
Ligand-Target Pair
5-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM50309864
PNG
(4-(5-Chlorobenzoxazol-2-yl)-1,4-diazabicyclo[3.2.2...)
Show SMILES Clc1ccc2oc(nc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(33.87,4.67,;32.34,4.44,;31.36,5.65,;29.84,5.41,;29.28,3.97,;27.84,3.42,;27.9,1.89,;29.4,1.48,;30.25,2.76,;31.78,2.99,;26.57,1.11,;26.94,-.35,;25.94,.37,;24.56,.3,;24.48,2.01,;25.1,3.15,;25.16,1.74,;23.87,1.03,;23.57,-.41,)|
Show InChI InChI=1S/C14H16ClN3O/c15-10-1-2-13-12(9-10)16-14(19-13)18-8-7-17-5-3-11(18)4-6-17/h1-2,9,11H,3-8H2
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1.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells


J Med Chem 53: 1222-37 (2010)


Article DOI: 10.1021/jm9015075
BindingDB Entry DOI: 10.7270/Q2QN66W3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(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
Serotonin 3 receptor (5HT3)


(Mus musculus (house mouse))
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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1.30n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL




J Med Chem 33: 3020-3 (1990)


BindingDB Entry DOI: 10.7270/Q2VM4FGR
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50086361
PNG
(3-(3-Hydroxy-phenyl)-2,2-dimethyl-3-methylamino-N-...)
Show SMILES CNC(c1cccc(O)c1)C(C)(C)C(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C23H26N2O2/c1-23(2,21(24-3)17-10-7-12-19(26)14-17)22(27)25-15-18-11-6-9-16-8-4-5-13-20(16)18/h4-14,21,24,26H,15H2,1-3H3,(H,25,27)
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1.30n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of [3H]U-69,593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells


Bioorg Med Chem Lett 10: 523-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BG2N79
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/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 [3H]-DAMGO binding to rat Opioid receptor mu 1


Bioorg Med Chem Lett 10: 523-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BG2N79
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50086367
PNG
(3-(3-Hydroxy-phenyl)-2,2-dimethyl-3-methylamino-N-...)
Show SMILES CNC(c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C20H26N2O2/c1-20(2,18(21-3)16-10-7-11-17(23)14-16)19(24)22-13-12-15-8-5-4-6-9-15/h4-11,14,18,21,23H,12-13H2,1-3H3,(H,22,24)
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAMGO binding to rat Opioid receptor mu 1


Bioorg Med Chem Lett 10: 523-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BG2N79
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50086361
PNG
(3-(3-Hydroxy-phenyl)-2,2-dimethyl-3-methylamino-N-...)
Show SMILES CNC(c1cccc(O)c1)C(C)(C)C(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C23H26N2O2/c1-23(2,21(24-3)17-10-7-12-19(26)14-17)22(27)25-15-18-11-6-9-16-8-4-5-13-20(16)18/h4-14,21,24,26H,15H2,1-3H3,(H,25,27)
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAMGO binding to rat Opioid receptor mu 1


Bioorg Med Chem Lett 10: 523-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BG2N79
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound towards human NK-1 receptor in IM-9 cells using [3H]-SP of substance P antagonist


Bioorg Med Chem Lett 4: 1865-1868 (1994)


Article DOI: 10.1016/S0960-894X(01)80386-3
BindingDB Entry DOI: 10.7270/Q2X34XD3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50014154
PNG
(2-(5-Methyl-1H-imidazol-4-ylmethyl)-4-phenyl-thiaz...)
Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C14H13N3S/c1-10-12(16-9-15-10)7-14-17-13(8-18-14)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,15,16)
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1.5n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Antibacterial activity against Escherichia coli DHFR


J Med Chem 33: 13-6 (1990)


BindingDB Entry DOI: 10.7270/Q29S1RNB
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50014154
PNG
(2-(5-Methyl-1H-imidazol-4-ylmethyl)-4-phenyl-thiaz...)
Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C14H13N3S/c1-10-12(16-9-15-10)7-14-17-13(8-18-14)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,15,16)
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1.80n/an/an/an/an/an/an/an/a



Pfizer central Research

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells


J Med Chem 33: 2715-20 (1990)


BindingDB Entry DOI: 10.7270/Q2H995S5
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50306299
PNG
(CHEMBL595473 | N,N-diethyl-4-(4-(3-hydroxyphenyl)-...)
Show SMILES CCCC(C)CN1CCC(CC1)(c1ccc(cc1)C(=O)N(CC)CC)c1cccc(O)c1
Show InChI InChI=1S/C28H40N2O2/c1-5-9-22(4)21-29-18-16-28(17-19-29,25-10-8-11-26(31)20-25)24-14-12-23(13-15-24)27(32)30(6-2)7-3/h8,10-15,20,22,31H,5-7,9,16-19,21H2,1-4H3
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1.80n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem Lett 20: 503-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.113
BindingDB Entry DOI: 10.7270/Q2C53KX1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(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
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM81980
PNG
(Butanserin | CAS_87051-46-5 | NSC_65652)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C24H26FN3O3/c25-19-9-7-17(8-10-19)22(29)18-11-15-27(16-12-18)13-3-4-14-28-23(30)20-5-1-2-6-21(20)26-24(28)31/h1-2,5-10,18H,3-4,11-16H2,(H,26,31)
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1.86n/an/an/an/an/an/an/an/a



The Oregon Health Sciences University

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 8784-8 (1986)


Article DOI: 10.1073/pnas.83.22.8784
BindingDB Entry DOI: 10.7270/Q2V122XD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50306297
PNG
(4-(1-allyl-4-(3-hydroxyphenyl)piperidin-4-yl)-N,N-...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)C1(CCN(CC=C)CC1)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O2/c1-4-16-26-17-14-25(15-18-26,22-8-7-9-23(28)19-22)21-12-10-20(11-13-21)24(29)27(5-2)6-3/h4,7-13,19,28H,1,5-6,14-18H2,2-3H3
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1.90n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem Lett 20: 503-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.113
BindingDB Entry DOI: 10.7270/Q2C53KX1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50014159
PNG
(4-(2-Fluoro-phenyl)-2-(5-methyl-1H-imidazol-4-ylme...)
Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1ccccc1F
Show InChI InChI=1S/C14H12FN3S/c1-9-12(17-8-16-9)6-14-18-13(7-19-14)10-4-2-3-5-11(10)15/h2-5,7-8H,6H2,1H3,(H,16,17)
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1.90n/an/an/an/an/an/an/an/a



Pfizer central Research

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells


J Med Chem 33: 2715-20 (1990)


BindingDB Entry DOI: 10.7270/Q2H995S5
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50309897
PNG
(2-(1,4-Diazabicyclo[3.2.2]nonan-4-yl)-5-(pyrrolidi...)
Show SMILES C1CCN(C1)c1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:10:14:19.18:21.22,(20.91,-33.41,;20.89,-31.87,;19.42,-31.41,;18.52,-32.67,;19.45,-33.91,;16.98,-32.69,;16,-31.49,;14.48,-31.72,;13.92,-33.16,;12.48,-33.7,;12.54,-35.24,;14.04,-35.65,;14.89,-34.37,;16.41,-34.13,;11.22,-36.01,;11.58,-37.48,;10.58,-36.75,;9.2,-36.82,;9.13,-35.12,;9.75,-33.98,;9.81,-35.39,;8.51,-36.09,;8.21,-37.53,)|
Show InChI InChI=1S/C17H23N5O/c1-2-8-21(7-1)15-4-3-14-16(18-15)19-17(23-14)22-12-11-20-9-5-13(22)6-10-20/h3-4,13H,1-2,5-12H2
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1.91n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells


J Med Chem 53: 1222-37 (2010)


Article DOI: 10.1021/jm9015075
BindingDB Entry DOI: 10.7270/Q2QN66W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50309864
PNG
(4-(5-Chlorobenzoxazol-2-yl)-1,4-diazabicyclo[3.2.2...)
Show SMILES Clc1ccc2oc(nc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(33.87,4.67,;32.34,4.44,;31.36,5.65,;29.84,5.41,;29.28,3.97,;27.84,3.42,;27.9,1.89,;29.4,1.48,;30.25,2.76,;31.78,2.99,;26.57,1.11,;26.94,-.35,;25.94,.37,;24.56,.3,;24.48,2.01,;25.1,3.15,;25.16,1.74,;23.87,1.03,;23.57,-.41,)|
Show InChI InChI=1S/C14H16ClN3O/c15-10-1-2-13-12(9-10)16-14(19-13)18-8-7-17-5-3-11(18)4-6-17/h1-2,9,11H,3-8H2
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1.92n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells


J Med Chem 53: 1222-37 (2010)


Article DOI: 10.1021/jm9015075
BindingDB Entry DOI: 10.7270/Q2QN66W3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50306287
PNG
(3-(4-(4-(3-hydroxypentan-3-yl)phenyl)-1-(2-methylp...)
Show SMILES CCCC(C)CN1CCC(CC1)(c1ccc(cc1)C(O)(CC)CC)c1cccc(c1)C(N)=O
Show InChI InChI=1S/C29H42N2O2/c1-5-9-22(4)21-31-18-16-28(17-19-31,26-11-8-10-23(20-26)27(30)32)24-12-14-25(15-13-24)29(33,6-2)7-3/h8,10-15,20,22,33H,5-7,9,16-19,21H2,1-4H3,(H2,30,32)
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2n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem Lett 20: 503-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.113
BindingDB Entry DOI: 10.7270/Q2C53KX1
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50309872
PNG
(4-(6-Bromooxazolo[4,5-b]pyridin-2-yl)-1,4-diazabic...)
Show SMILES Brc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(31.84,-7.59,;31.28,-9.04,;32.26,-10.25,;31.7,-11.69,;30.17,-11.93,;29.32,-13.21,;27.82,-12.8,;27.76,-11.26,;29.2,-10.72,;29.76,-9.28,;26.49,-13.57,;26.86,-15.04,;25.85,-14.32,;24.48,-14.39,;24.4,-12.68,;25.02,-11.54,;25.08,-12.95,;23.79,-13.65,;23.49,-15.09,)|
Show InChI InChI=1S/C13H15BrN4O/c14-9-7-11-12(15-8-9)16-13(19-11)18-6-5-17-3-1-10(18)2-4-17/h7-8,10H,1-6H2
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2.08n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells


J Med Chem 53: 1222-37 (2010)


Article DOI: 10.1021/jm9015075
BindingDB Entry DOI: 10.7270/Q2QN66W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50309865
PNG
(4-(5-Bromobenzoxazol-2-yl)-1,4-diazabicyclo[3.2.2]...)
Show SMILES Brc1ccc2oc(nc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(.18,-3.78,;-1.35,-4.01,;-2.33,-2.8,;-3.85,-3.04,;-4.41,-4.48,;-5.85,-5.03,;-5.79,-6.56,;-4.3,-6.97,;-3.44,-5.69,;-1.92,-5.46,;-7.12,-7.33,;-6.75,-8.8,;-7.76,-8.08,;-9.13,-8.15,;-9.21,-6.44,;-8.59,-5.3,;-8.53,-6.71,;-9.82,-7.41,;-10.12,-8.86,)|
Show InChI InChI=1S/C14H16BrN3O/c15-10-1-2-13-12(9-10)16-14(19-13)18-8-7-17-5-3-11(18)4-6-17/h1-2,9,11H,3-8H2
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2.15n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells


J Med Chem 53: 1222-37 (2010)


Article DOI: 10.1021/jm9015075
BindingDB Entry DOI: 10.7270/Q2QN66W3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50306290
PNG
(4-(1-(cyclopropylmethyl)-3-(3-hydroxyphenyl)piperi...)
Show SMILES CCN(C)C(=O)c1ccc(cc1)C1(CCCN(CC2CC2)C1)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O2/c1-3-26(2)24(29)20-10-12-21(13-11-20)25(22-6-4-7-23(28)16-22)14-5-15-27(18-25)17-19-8-9-19/h4,6-7,10-13,16,19,28H,3,5,8-9,14-15,17-18H2,1-2H3
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2.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem Lett 20: 503-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.113
BindingDB Entry DOI: 10.7270/Q2C53KX1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50306301
PNG
(3-(1-(cyclopropylmethyl)-4-(4-(3-hydroxypentan-3-y...)
Show SMILES CCC(O)(CC)c1ccc(cc1)C1(CCN(CC2CC2)CC1)c1cccc(c1)C(N)=O
Show InChI InChI=1S/C27H36N2O2/c1-3-27(31,4-2)23-12-10-22(11-13-23)26(24-7-5-6-21(18-24)25(28)30)14-16-29(17-15-26)19-20-8-9-20/h5-7,10-13,18,20,31H,3-4,8-9,14-17,19H2,1-2H3,(H2,28,30)
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2.30n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem Lett 20: 503-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.113
BindingDB Entry DOI: 10.7270/Q2C53KX1
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50309880
PNG
(4-(6-Phenyloxazolo[5,4-b]pyridin-2-yl)-1,4-diazabi...)
Show SMILES C1CN2CCC1N(CC2)c1nc2cc(cnc2o1)-c1ccccc1 |TLB:9:6:0.1:4.3,(-10.27,-43.52,;-10.9,-44.66,;-10.81,-46.36,;-11.81,-47.07,;-11.51,-45.63,;-10.21,-44.93,;-8.8,-45.55,;-8.44,-47.01,;-9.44,-46.29,;-7.48,-44.78,;-5.99,-45.19,;-5.14,-43.91,;-3.61,-43.68,;-3.05,-42.24,;-4.03,-41.03,;-5.55,-41.27,;-6.1,-42.7,;-7.54,-43.25,;-1.71,-41.48,;-.39,-42.27,;.96,-41.51,;.97,-39.96,;-.37,-39.18,;-1.71,-39.94,)|
Show InChI InChI=1S/C19H20N4O/c1-2-4-14(5-3-1)15-12-17-18(20-13-15)24-19(21-17)23-11-10-22-8-6-16(23)7-9-22/h1-5,12-13,16H,6-11H2
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2.31n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells


J Med Chem 53: 1222-37 (2010)


Article DOI: 10.1021/jm9015075
BindingDB Entry DOI: 10.7270/Q2QN66W3
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50225898
PNG
((2-Methoxy-benzyl)-((2S,3S,3aR,6aS)-2-phenyl-octah...)
Show SMILES COc1ccccc1CN[C@H]1[C@@H]2CCC[C@@H]2N[C@H]1c1ccccc1
Show InChI InChI=1S/C21H26N2O/c1-24-19-13-6-5-10-16(19)14-22-21-17-11-7-12-18(17)23-20(21)15-8-3-2-4-9-15/h2-6,8-10,13,17-18,20-23H,7,11-12,14H2,1H3/t17-,18+,20+,21+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound towards human NK-1 receptor in IM-9 cells using [3H]-SP of substance P antagonist


Bioorg Med Chem Lett 4: 1865-1868 (1994)


Article DOI: 10.1016/S0960-894X(01)80386-3
BindingDB Entry DOI: 10.7270/Q2X34XD3
More data for this
Ligand-Target Pair
Kappa-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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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
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50309879
PNG
(2-(6-Chlorooxazolo[5,4-b]pyridin-2-yl)-2,5-diazabi...)
Show SMILES Clc1cnc2oc(nc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(32.86,-26.98,;31.33,-27.22,;30.35,-26.01,;28.83,-26.25,;28.27,-27.69,;26.83,-28.23,;26.89,-29.77,;28.39,-30.18,;29.24,-28.9,;30.77,-28.66,;25.56,-30.54,;25.93,-32.01,;24.92,-31.29,;23.55,-31.36,;23.47,-29.65,;24.09,-28.51,;24.15,-29.92,;22.85,-30.62,;22.55,-32.06,)|
Show InChI InChI=1S/C13H15ClN4O/c14-9-7-11-12(15-8-9)19-13(16-11)18-6-5-17-3-1-10(18)2-4-17/h7-8,10H,1-6H2
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2.59n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells


J Med Chem 53: 1222-37 (2010)


Article DOI: 10.1021/jm9015075
BindingDB Entry DOI: 10.7270/Q2QN66W3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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2.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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2.70n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 33: 13-6 (1990)


BindingDB Entry DOI: 10.7270/Q29S1RNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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