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Compile Data Set for Download or QSAR

Found 1190 hits with Last Name = 'rogers' and Initial = 'bn'   
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
Oxytocin receptor


(HEK293)
BDBM50044676
PNG
(CHEMBL439044)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
Show InChI InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...


Bioorg Med Chem 24: 3513-20 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50205990
PNG
(CHEMBL395429 | OXYTOCIN)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...


Bioorg Med Chem 24: 3513-20 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160878
PNG
(US10093655, Example 48 | US9107923, 48)
Show SMILES Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C |(,3.47,;,1.93,;-1.33,1.15,;-1.33,-.38,;-2.67,-1.15,;-2.67,-2.69,;-1.33,-3.47,;-1.33,-5,;-2.67,-5.78,;-4,-5,;-4,-3.47,;-5.33,-2.69,;,-1.15,;1.33,-.38,;1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,)|
Show InChI InChI=1S/C18H16IN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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US Patent
0.571n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160878
PNG
(US10093655, Example 48 | US9107923, 48)
Show SMILES Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C |(,3.47,;,1.93,;-1.33,1.15,;-1.33,-.38,;-2.67,-1.15,;-2.67,-2.69,;-1.33,-3.47,;-1.33,-5,;-2.67,-5.78,;-4,-5,;-4,-3.47,;-5.33,-2.69,;,-1.15,;1.33,-.38,;1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,)|
Show InChI InChI=1S/C18H16IN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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0.571n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448144
PNG
(CHEMBL3122212)
Show SMILES Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
Show InChI InChI=1S/C18H16N6O/c1-12-6-8-19-9-14(12)16-17-18(24(2)23-16)22-15(10-21-17)25-11-13-5-3-4-7-20-13/h3-10H,11H2,1-2H3
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0.900n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50180014
PNG
(CHEMBL3814744)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r|
Show InChI InChI=1/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)38(62)52-29(18-34(47)59)39(63)53-30(21-70-69-20-26(45)37(61)51-28(40(64)54-36)17-24-9-11-25(57)12-10-24)43(67)56-15-7-8-31(56)44(68)55(5)32(16-22(2)3)41(65)49-19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,65)(H,50,66)(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/s2
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0.970n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...


Bioorg Med Chem 24: 3513-20 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RXT
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
Oxytocin receptor


(HEK293)
BDBM50180155
PNG
(CHEMBL3813894)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r|
Show InChI InChI=1/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)39(63)53-30(18-34(47)59)43(67)55(5)32(21-70-69-20-26(45)37(61)51-29(40(64)54-36)17-24-9-11-25(57)12-10-24)44(68)56-15-7-8-31(56)41(65)52-28(16-22(2)3)38(62)49-19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,66)(H,51,61)(H,52,65)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/s2
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1.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...


Bioorg Med Chem 24: 3513-20 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RXT
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
Oxytocin receptor


(HEK293)
BDBM50180132
PNG
(CHEMBL3814633)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)[C@@H](C)CC |r|
Show InChI InChI=1/C44H68N12O12S2/c1-6-23(4)36-42(66)49-27(13-14-33(46)58)38(62)51-29(18-34(47)59)39(63)53-31(21-70-69-20-26(45)37(61)50-28(40(64)54-36)17-24-9-11-25(57)12-10-24)44(68)56-15-7-8-32(56)41(65)52-30(16-22(2)3)43(67)55(5)19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,66)(H,50,61)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/s2
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1.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...


Bioorg Med Chem 24: 3513-20 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448157
PNG
(CHEMBL3122215)
Show SMILES Cc1c(Cl)cncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
Show InChI InChI=1S/C18H15ClN6O/c1-11-13(7-20-8-14(11)19)16-17-18(25(2)24-16)23-15(9-22-17)26-10-12-5-3-4-6-21-12/h3-9H,10H2,1-2H3
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1.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190788
PNG
(CHEMBL378471 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130462
PNG
(US8822494, 8)
Show SMILES Cc1cc(Oc2nccc3n[nH]cc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(-2.8,-.24,;-1.47,-1.01,;-.14,-.24,;1.2,-1.01,;2.53,-.24,;2.53,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;1.2,-2.55,;-.14,-3.32,;-1.47,-2.55,;-2.8,-3.32,;-2.8,-4.86,;-1.47,-5.63,;-4.14,-5.63,;-4.14,-7.17,;-5.47,-4.86,;-5.47,-3.32,;-6.81,-2.55,;-4.14,-2.55,;-4.14,-1.01,)|
Show InChI InChI=1S/C19H17N5O3/c1-10-8-12(27-18-14-9-21-23-15(14)6-7-20-18)4-5-13(10)16-11(2)17(25)22-19(26)24(16)3/h4-9H,1-3H3,(H,21,23)(H,22,25,26)
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US Patent
1.83n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
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
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))
BDBM50190785
PNG
(CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
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
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448161
PNG
(CHEMBL3122210)
Show SMILES Cn1nc(-c2cccnc2)c2ncc(OCc3ccccn3)nc12
Show InChI InChI=1S/C17H14N6O/c1-23-17-16(15(22-23)12-5-4-7-18-9-12)20-10-14(21-17)24-11-13-6-2-3-8-19-13/h2-10H,11H2,1H3
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2.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
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
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
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448159
PNG
(CHEMBL3122213)
Show SMILES Cn1nc(-c2cnccc2C(F)(F)F)c2ncc(OCc3ccccn3)nc12
Show InChI InChI=1S/C18H13F3N6O/c1-27-17-16(15(26-27)12-8-22-7-5-13(12)18(19,20)21)24-9-14(25-17)28-10-11-4-2-3-6-23-11/h2-9H,10H2,1H3
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2.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377050
PNG
(CHEMBL403858 | PH-709829)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H17N3O2/c19-15(13-6-11-2-4-20-14(11)7-16-13)17-12-5-10-1-3-18(8-10)9-12/h2,4,6-7,10,12H,1,3,5,8-9H2,(H,17,19)/t10-,12-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160912
PNG
(US10093655, Example 2 | US9107923, 1 | US9107923, ...)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(5.9,5.18,;4.56,5.95,;3.23,5.18,;1.9,5.95,;.56,5.18,;-.77,5.95,;-.77,7.49,;-2.1,8.26,;-3.44,7.49,;-3.44,5.95,;-2.1,5.18,;-2.1,3.64,;-1.33,2.31,;-2.87,2.31,;1.9,7.49,;3.23,8.26,;4.56,7.49,;5.9,8.26,;5.9,9.8,;4.56,10.57,;7.23,10.57,;7.23,12.11,;8.57,9.8,;8.57,8.26,;9.9,7.49,;7.23,7.49,;7.23,5.95,)|
Show InChI InChI=1S/C21H21N3O3/c1-12-11-15(27-20-17(14-6-7-14)5-4-10-22-20)8-9-16(12)18-13(2)19(25)23-21(26)24(18)3/h4-5,8-11,14H,6-7H2,1-3H3,(H,23,25,26)
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US Patent
3.11n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160912
PNG
(US10093655, Example 2 | US9107923, 1 | US9107923, ...)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(5.9,5.18,;4.56,5.95,;3.23,5.18,;1.9,5.95,;.56,5.18,;-.77,5.95,;-.77,7.49,;-2.1,8.26,;-3.44,7.49,;-3.44,5.95,;-2.1,5.18,;-2.1,3.64,;-1.33,2.31,;-2.87,2.31,;1.9,7.49,;3.23,8.26,;4.56,7.49,;5.9,8.26,;5.9,9.8,;4.56,10.57,;7.23,10.57,;7.23,12.11,;8.57,9.8,;8.57,8.26,;9.9,7.49,;7.23,7.49,;7.23,5.95,)|
Show InChI InChI=1S/C21H21N3O3/c1-12-11-15(27-20-17(14-6-7-14)5-4-10-22-20)8-9-16(12)18-13(2)19(25)23-21(26)24(18)3/h4-5,8-11,14H,6-7H2,1-3H3,(H,23,25,26)
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3.11n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50309888
PNG
(4-(6-Chloro-5-methyloxazolo[4,5-b]pyridin-2-yl)-1,...)
Show SMILES Cc1nc2nc(oc2cc1Cl)N1CCN2CCC1CC2 |TLB:5:11:16.15:18.19,(1.04,-10.22,;-.49,-10.46,;-1.05,-11.9,;-2.58,-12.13,;-3.43,-13.41,;-4.92,-13,;-4.98,-11.47,;-3.54,-10.92,;-2.99,-9.49,;-1.46,-9.25,;-.9,-7.79,;-6.25,-13.78,;-5.89,-15.24,;-6.89,-14.52,;-8.27,-14.59,;-8.34,-12.89,;-7.73,-11.74,;-7.66,-13.15,;-8.96,-13.86,;-9.26,-15.3,)|
Show InChI InChI=1S/C14H17ClN4O/c1-9-11(15)8-12-13(16-9)17-14(20-12)19-7-6-18-4-2-10(19)3-5-18/h8,10H,2-7H2,1H3
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3.19n/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))
BDBM50309892
PNG
(2-(5-Phenyloxazolo[4,5-b]pyridin-2-yl)-2,5-diazabi...)
Show SMILES C1CN2CCC1N(CC2)c1nc2nc(ccc2o1)-c1ccccc1 |TLB:9:6:0.1:4.3,(-8.33,-22.75,;-8.95,-23.89,;-8.87,-25.59,;-9.86,-26.3,;-9.56,-24.86,;-8.27,-24.16,;-6.86,-24.78,;-6.49,-26.25,;-7.5,-25.53,;-5.53,-24.01,;-4.04,-24.42,;-3.19,-23.14,;-1.66,-22.9,;-1.1,-21.46,;-2.07,-20.26,;-3.6,-20.5,;-4.15,-21.93,;-5.59,-22.48,;.25,-20.71,;1.57,-21.5,;2.92,-20.74,;2.94,-19.2,;1.6,-18.41,;.26,-19.17,)|
Show InChI InChI=1S/C19H20N4O/c1-2-4-14(5-3-1)16-6-7-17-18(20-16)21-19(24-17)23-13-12-22-10-8-15(23)9-11-22/h1-7,15H,8-13H2
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3.22n/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-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM50309866
PNG
(4-(5-Methylbenzoxazol-2-yl)-1,4-diazabicyclo[3.2.2...)
Show SMILES Cc1ccc2oc(nc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(11.7,-3.08,;10.17,-3.31,;9.19,-2.1,;7.67,-2.34,;7.11,-3.78,;5.67,-4.33,;5.73,-5.86,;7.23,-6.27,;8.08,-4.99,;9.61,-4.76,;4.4,-6.63,;4.77,-8.1,;3.76,-7.38,;2.39,-7.45,;2.31,-5.74,;2.93,-4.6,;2.99,-6.01,;1.7,-6.71,;1.4,-8.15,)|
Show InChI InChI=1S/C15H19N3O/c1-11-2-3-14-13(10-11)16-15(19-14)18-9-8-17-6-4-12(18)5-7-17/h2-3,10,12H,4-9H2,1H3
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3.40n/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
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50309893
PNG
(2-(5-(2-Fluorophenyl)oxazolo[4,5-b]pyridin-2-yl)-2...)
Show SMILES Fc1ccccc1-c1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:12:16:21.20:23.24,(13.59,-22.93,;13.62,-21.39,;14.96,-20.63,;14.98,-19.08,;13.64,-18.29,;12.3,-19.05,;12.29,-20.59,;10.94,-21.35,;9.97,-20.14,;8.45,-20.38,;7.89,-21.81,;6.45,-22.36,;6.51,-23.89,;8,-24.3,;8.86,-23.02,;10.38,-22.79,;5.18,-24.67,;5.55,-26.13,;4.55,-25.41,;3.17,-25.48,;3.1,-23.78,;3.71,-22.63,;3.77,-24.05,;2.48,-24.75,;2.18,-26.19,)|
Show InChI InChI=1S/C19H19FN4O/c20-15-4-2-1-3-14(15)16-5-6-17-18(21-16)22-19(25-17)24-12-11-23-9-7-13(24)8-10-23/h1-6,13H,7-12H2
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3.45n/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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160861
PNG
(US10093655, Example 31 | US9107923, 31)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)c(=O)[nH]c(=O)n2C)c1Cl |(-6,-5.78,;-4.67,-5,;-3.33,-5.78,;-2,-5,;-2,-3.47,;-3.33,-2.69,;-3.33,-1.15,;-2,-.38,;-.67,-1.15,;.67,-.38,;.67,1.15,;-.67,1.93,;-.67,3.47,;-2,1.15,;2,1.93,;2,3.47,;.67,4.23,;3.33,4.23,;3.33,5.78,;4.67,3.47,;4.67,1.93,;6,1.15,;3.33,1.15,;3.33,-.38,;-4.67,-3.47,;-6,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O3/c1-10-7-8-21-18(15(10)20)26-13-5-6-14(11(2)9-13)16-12(3)17(24)22-19(25)23(16)4/h5-9H,1-4H3,(H,22,24,25)
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3.61n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160861
PNG
(US10093655, Example 31 | US9107923, 31)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)c(=O)[nH]c(=O)n2C)c1Cl |(-6,-5.78,;-4.67,-5,;-3.33,-5.78,;-2,-5,;-2,-3.47,;-3.33,-2.69,;-3.33,-1.15,;-2,-.38,;-.67,-1.15,;.67,-.38,;.67,1.15,;-.67,1.93,;-.67,3.47,;-2,1.15,;2,1.93,;2,3.47,;.67,4.23,;3.33,4.23,;3.33,5.78,;4.67,3.47,;4.67,1.93,;6,1.15,;3.33,1.15,;3.33,-.38,;-4.67,-3.47,;-6,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O3/c1-10-7-8-21-18(15(10)20)26-13-5-6-14(11(2)9-13)16-12(3)17(24)22-19(25)23(16)4/h5-9H,1-4H3,(H,22,24,25)
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3.61n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50180160
PNG
(CHEMBL3815099)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)[C@@H](C)CC |r|
Show InChI InChI=1/C45H69N11O12S2/c1-7-25(4)38-42(65)50-28(14-15-34(46)58)39(62)51-30(21-35(47)59)40(63)52-31(23-70-69-18-16-37(61)49-29(41(64)53-38)20-26-10-12-27(57)13-11-26)43(66)56-17-8-9-32(56)45(68)55(6)33(19-24(2)3)44(67)54(5)22-36(48)60/h10-13,24-25,28-33,38,57H,7-9,14-23H2,1-6H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,61)(H,50,65)(H,51,62)(H,52,63)(H,53,64)/t25-,28-,29-,30-,31-,32-,33-,38-/s2
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3.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...


Bioorg Med Chem 24: 3513-20 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
5-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM50309863
PNG
(4-(5-Fluorobenzoxazol-2-yl)-1,4-diazabicyclo[3.2.2...)
Show SMILES Fc1ccc2oc(nc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(22.74,5.07,;21.21,4.83,;20.23,6.04,;18.71,5.8,;18.15,4.37,;16.71,3.82,;16.77,2.29,;18.27,1.88,;19.12,3.16,;20.65,3.39,;15.44,1.51,;15.81,.04,;14.8,.77,;13.43,.7,;13.35,2.4,;13.97,3.55,;14.03,2.13,;12.74,1.43,;12.44,-.01,)|
Show InChI InChI=1S/C14H16FN3O/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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3.90n/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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130461
PNG
(US8822494, 7)
Show SMILES Cc1n[nH]c(=O)c(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1
Show InChI InChI=1S/C19H16N4O2/c1-11-17(12(2)22-23-18(11)24)13-3-5-14(6-4-13)25-19-15-7-9-20-16(15)8-10-21-19/h3-10,20H,1-2H3,(H,23,24)
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4.12n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50309886
PNG
(2-(6-Phenoxyoxazolo[4,5-b]pyridin-2-yl)-2,5-diazab...)
Show SMILES C1CN2CCC1N(CC2)c1nc2ncc(Oc3ccccc3)cc2o1 |TLB:9:6:0.1:4.3,(12.67,-1.62,;12.06,-2.77,;12.13,-4.47,;11.15,-5.17,;11.44,-3.73,;12.74,-3.03,;14.14,-3.65,;14.51,-5.12,;13.51,-4.4,;15.47,-2.88,;16.96,-3.29,;17.81,-2.01,;19.34,-1.78,;19.9,-.34,;18.92,.87,;19.48,2.32,;20.83,3.08,;22.17,2.29,;23.52,3.05,;23.53,4.6,;22.18,5.39,;20.84,4.62,;17.4,.63,;16.85,-.81,;15.41,-1.35,)|
Show InChI InChI=1S/C19H20N4O2/c1-2-4-15(5-3-1)24-16-12-17-18(20-13-16)21-19(25-17)23-11-10-22-8-6-14(23)7-9-22/h1-5,12-14H,6-11H2
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4.16n/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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160894
PNG
(US10093655, Example 64 | US9107923, 64)
Show SMILES COc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1C(F)(F)F |(-5.33,-6.54,;-5.33,-5,;-4,-4.24,;-2.67,-5.01,;-1.33,-4.24,;-1.33,-2.7,;-2.67,-1.93,;-2.67,-.39,;-1.33,.38,;,-.39,;1.33,.38,;1.33,1.92,;,2.69,;,4.23,;-1.33,1.92,;2.67,2.69,;4,1.92,;4,.38,;5.33,2.69,;5.33,4.23,;4,5,;4,6.54,;2.67,4.23,;1.33,5,;-4,-2.7,;-5.33,-1.93,;-6.67,-1.16,;-5.33,-.39,;-6.67,-2.7,)|
Show InChI InChI=1S/C20H18F3N3O3/c1-10-9-13(5-6-14(10)16-11(2)18(27)26-25-12(16)3)29-19-17(20(21,22)23)15(28-4)7-8-24-19/h5-9H,1-4H3,(H,26,27)
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4.17n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160894
PNG
(US10093655, Example 64 | US9107923, 64)
Show SMILES COc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1C(F)(F)F |(-5.33,-6.54,;-5.33,-5,;-4,-4.24,;-2.67,-5.01,;-1.33,-4.24,;-1.33,-2.7,;-2.67,-1.93,;-2.67,-.39,;-1.33,.38,;,-.39,;1.33,.38,;1.33,1.92,;,2.69,;,4.23,;-1.33,1.92,;2.67,2.69,;4,1.92,;4,.38,;5.33,2.69,;5.33,4.23,;4,5,;4,6.54,;2.67,4.23,;1.33,5,;-4,-2.7,;-5.33,-1.93,;-6.67,-1.16,;-5.33,-.39,;-6.67,-2.7,)|
Show InChI InChI=1S/C20H18F3N3O3/c1-10-9-13(5-6-14(10)16-11(2)18(27)26-25-12(16)3)29-19-17(20(21,22)23)15(28-4)7-8-24-19/h5-9H,1-4H3,(H,26,27)
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4.17n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130480
PNG
(US8822494, 26 | US8822494, 27)
Show SMILES Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)ncc(=O)n1C |(-2.8,-.24,;-1.47,-1.01,;-.14,-.24,;1.2,-1.01,;2.53,-.24,;2.53,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;1.2,-2.55,;-.14,-3.32,;-1.47,-2.55,;-2.8,-3.32,;-2.8,-4.86,;-1.47,-5.63,;-4.14,-5.63,;-5.47,-4.86,;-5.47,-3.32,;-6.81,-2.55,;-4.14,-2.55,;-4.14,-1.01,)|
Show InChI InChI=1S/C20H18N4O2/c1-12-10-14(26-20-16-6-8-21-17(16)7-9-22-20)4-5-15(12)19-13(2)23-11-18(25)24(19)3/h4-11,21H,1-3H3
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4.56n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130451
PNG
(US8822494, 44)
Show SMILES Cc1cc(Oc2nccc3[nH]cc([N+]#[C-])c23)ccc1-c1c(C)ncnc1C |(.84,4.24,;.84,2.7,;-.5,1.93,;-.5,.38,;-1.83,-.38,;-1.83,-1.93,;-.5,-2.69,;-.5,-4.23,;-1.83,-5,;-3.17,-4.23,;-4.63,-4.71,;-5.54,-3.47,;-4.63,-2.22,;-5.11,-.75,;-5.58,.71,;-3.17,-2.69,;.84,-.38,;2.17,.38,;2.17,1.93,;3.5,2.69,;4.84,1.93,;4.84,.38,;6.17,2.69,;6.17,4.23,;4.84,5,;3.5,4.23,;2.17,5,)|
Show InChI InChI=1S/C21H17N5O/c1-12-9-15(5-6-16(12)19-13(2)25-11-26-14(19)3)27-21-20-17(7-8-23-21)24-10-18(20)22-4/h5-11,24H,1-3H3
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4.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
Dopamine D1 receptor


(Homo sapiens (Human))
BDBM337378
PNG
(5-{4-[(3-Hydroxy-2,3-dihydrofuro[3,2-c]pyridin-4-y...)
Show SMILES Cc1cc(Oc2nccc3OCC(O)c23)ccc1-c1c(C)n[nH]c(=O)c1C |(4.61,-4.87,;4.61,-6.41,;3.28,-7.18,;3.28,-8.72,;1.94,-9.49,;1.94,-11.03,;3.28,-11.8,;3.28,-13.34,;1.94,-14.11,;.61,-13.34,;-.86,-13.82,;-1.76,-12.57,;-.86,-11.33,;-1.63,-9.99,;.61,-11.8,;4.61,-9.49,;5.94,-8.72,;5.94,-7.18,;7.28,-6.41,;8.61,-7.18,;8.61,-8.72,;9.94,-6.41,;9.94,-4.87,;8.61,-4.1,;8.61,-2.56,;7.28,-4.87,;5.94,-4.1,)|
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4.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9745317 (2017)


BindingDB Entry DOI: 10.7270/Q2W95CBQ
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130463
PNG
(US8822494, 10 | US8822494, 9)
Show SMILES Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)n[nH]c(=O)c1C |(-2.8,-.24,;-1.47,-1.01,;-.14,-.24,;1.2,-1.01,;2.53,-.24,;2.53,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;1.2,-2.55,;-.14,-3.32,;-1.47,-2.55,;-2.8,-3.32,;-2.8,-4.86,;-1.47,-5.63,;-4.14,-5.63,;-5.47,-4.86,;-5.47,-3.32,;-6.81,-2.55,;-4.14,-2.55,;-4.14,-1.01,)|
Show InChI InChI=1S/C20H18N4O2/c1-11-10-14(26-20-16-6-8-21-17(16)7-9-22-20)4-5-15(11)18-12(2)19(25)24-23-13(18)3/h4-10,21H,1-3H3,(H,24,25)
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4.87n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448149
PNG
(CHEMBL3122224)
Show SMILES CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12
Show InChI InChI=1S/C18H21N5O2/c1-4-23(5-2)18(24)16-14-9-10-15(20-17(14)22(3)21-16)25-12-13-8-6-7-11-19-13/h6-11H,4-5,12H2,1-3H3
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4.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448163
PNG
(CHEMBL3122208)
Show SMILES Cn1nc(-c2ccccn2)c2ccc(OCc3ccccn3)nc12
Show InChI InChI=1S/C18H15N5O/c1-23-18-14(17(22-23)15-7-3-5-11-20-15)8-9-16(21-18)24-12-13-6-2-4-10-19-13/h2-11H,12H2,1H3
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5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190793
PNG
(CHEMBL268939 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2sccc2cn1 |wU:3.2,(26.77,-30.5,;26.77,-32.04,;28.11,-32.81,;29.44,-32.03,;29.43,-30.5,;30.77,-29.72,;32.11,-30.49,;32.11,-32.03,;30.78,-32.8,;29.9,-31.66,;30.72,-30.86,;25.44,-32.82,;24.1,-32.06,;22.78,-32.83,;21.31,-32.36,;20.4,-33.6,;21.31,-34.85,;22.77,-34.37,;24.1,-35.14,;25.45,-34.37,)|
Show InChI InChI=1S/C15H17N3OS/c19-15(12-7-14-11(8-16-12)3-6-20-14)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130463
PNG
(US8822494, 10 | US8822494, 9)
Show SMILES Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)n[nH]c(=O)c1C |(-2.8,-.24,;-1.47,-1.01,;-.14,-.24,;1.2,-1.01,;2.53,-.24,;2.53,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;1.2,-2.55,;-.14,-3.32,;-1.47,-2.55,;-2.8,-3.32,;-2.8,-4.86,;-1.47,-5.63,;-4.14,-5.63,;-5.47,-4.86,;-5.47,-3.32,;-6.81,-2.55,;-4.14,-2.55,;-4.14,-1.01,)|
Show InChI InChI=1S/C20H18N4O2/c1-11-10-14(26-20-16-6-8-21-17(16)7-9-22-20)4-5-15(11)18-12(2)19(25)24-23-13(18)3/h4-10,21H,1-3H3,(H,24,25)
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5.04n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130479
PNG
(US8822494, 25)
Show SMILES Cc1ncnc(N2CC(F)C2)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F |(-1.47,-5.63,;-2.8,-4.86,;-4.14,-5.63,;-5.47,-4.86,;-5.47,-3.32,;-4.14,-2.55,;-4.14,-1.01,;-3.05,.08,;-4.14,1.17,;-4.14,2.71,;-5.23,.08,;-2.8,-3.32,;-1.47,-2.55,;-1.47,-1.01,;-.14,-.24,;1.2,-1.01,;2.53,-.24,;2.53,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;1.2,-2.55,;-.14,-3.32,;-.14,-4.86,)|
Show InChI InChI=1S/C21H17F2N5O/c1-12-19(20(27-11-26-12)28-9-13(22)10-28)15-3-2-14(8-17(15)23)29-21-16-4-6-24-18(16)5-7-25-21/h2-8,11,13,24H,9-10H2,1H3
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5.09n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50309891
PNG
(2-(5-Cyclopentyloxazolo[4,5-b]pyridin-2-yl)-2,5-di...)
Show SMILES C1CCC(C1)c1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:10:14:19.18:21.22,(36.18,-10.06,;35.94,-8.53,;34.41,-8.28,;33.71,-9.66,;34.8,-10.75,;32.18,-9.9,;31.21,-8.69,;29.69,-8.93,;29.13,-10.36,;27.69,-10.91,;27.75,-12.44,;29.24,-12.85,;30.1,-11.57,;31.62,-11.34,;26.42,-13.21,;26.79,-14.68,;25.79,-13.96,;24.41,-14.03,;24.34,-12.33,;24.95,-11.18,;25.02,-12.59,;23.72,-13.3,;23.42,-14.73,)|
Show InChI InChI=1S/C18H24N4O/c1-2-4-13(3-1)15-5-6-16-17(19-15)20-18(23-16)22-12-11-21-9-7-14(22)8-10-21/h5-6,13-14H,1-4,7-12H2
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5.30n/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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160871
PNG
(US10093655, Example 41 | US9107923, 41)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1Cl |(-5.33,-5.77,;-4,-5,;-2.67,-5.78,;-1.33,-5,;-1.33,-3.47,;-2.67,-2.69,;-2.67,-1.15,;-1.33,-.38,;,-1.15,;1.33,-.38,;1.33,1.15,;,1.93,;,3.47,;-1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,;-4,-3.47,;-5.33,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O2/c1-10-7-8-21-19(17(10)20)25-14-5-6-15(11(2)9-14)16-12(3)18(24)23-22-13(16)4/h5-9H,1-4H3,(H,23,24)
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5.41n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160871
PNG
(US10093655, Example 41 | US9107923, 41)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1Cl |(-5.33,-5.77,;-4,-5,;-2.67,-5.78,;-1.33,-5,;-1.33,-3.47,;-2.67,-2.69,;-2.67,-1.15,;-1.33,-.38,;,-1.15,;1.33,-.38,;1.33,1.15,;,1.93,;,3.47,;-1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,;-4,-3.47,;-5.33,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O2/c1-10-7-8-21-19(17(10)20)25-14-5-6-15(11(2)9-14)16-12(3)18(24)23-22-13(16)4/h5-9H,1-4H3,(H,23,24)
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5.41n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50179992
PNG
(CHEMBL3814395)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC)[C@@H](C)CC |r|
Show InChI InChI=1/C44H68N12O12S2/c1-6-23(4)36-43(67)50-26(13-14-33(45)58)38(62)52-29(18-34(46)59)39(63)54-31(44(68)56-15-7-8-32(56)42(66)53-27(16-22(2)3)37(61)49-19-35(47)60)21-70-69-20-30(48-5)41(65)51-28(40(64)55-36)17-24-9-11-25(57)12-10-24/h9-12,22-23,26-32,36,48,57H,6-8,13-21H2,1-5H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,49,61)(H,50,67)(H,51,65)(H,52,62)(H,53,66)(H,54,63)(H,55,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/s2
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5.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...


Bioorg Med Chem 24: 3513-20 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
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