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Compile Data Set for Download or QSAR

Found 1510 hits with Last Name = 'welch' and Initial = 'm'   
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
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50005118
PNG
((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity against dopamine receptor D2 in rat striata; value ranges from 1.8-3.0 nM


J Med Chem 33: 2430-7 (1990)


BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
GRIA3


(RAT)
BDBM50096326
PNG
(6-{(E)-2-[3-(2-Chloro-phenyl)-6-fluoro-4-oxo-3,4-d...)
Show SMILES Fc1ccc2nc(\C=C\c3cccc(n3)C#N)n(-c3ccccc3Cl)c(=O)c2c1 |(1.2,-4.46,;2.55,-5.21,;2.55,-6.75,;3.88,-7.52,;5.21,-6.75,;6.56,-7.52,;7.91,-6.73,;9.25,-7.5,;9.25,-9.04,;10.6,-9.81,;10.6,-11.35,;11.93,-12.12,;13.26,-11.35,;13.26,-9.78,;11.92,-9.04,;14.58,-8.99,;15.91,-8.22,;7.91,-5.18,;9.25,-4.41,;9.22,-2.88,;10.53,-2.1,;11.88,-2.85,;11.91,-4.39,;10.57,-5.18,;10.57,-6.72,;6.56,-4.41,;6.54,-2.87,;5.21,-5.19,;3.88,-4.42,)|
Show InChI InChI=1S/C22H12ClFN4O/c23-18-6-1-2-7-20(18)28-21(11-9-15-4-3-5-16(13-25)26-15)27-19-10-8-14(24)12-17(19)22(28)29/h1-12H/b11-9+
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by PDSP Ki Database




Mol Pharmacol 58: 1310-7 (2000)


Article DOI: 10.1124/mol.58.6.1310
BindingDB Entry DOI: 10.7270/Q24X56B1
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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4.40n/a 3.90n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
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)

More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50005118
PNG
((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL




J Med Chem 33: 2430-7 (1990)


BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50055281
PNG
(2-Ethyl-isothiourea | CHEMBL321691 | ETHYLISOTHIOU...)
Show SMILES CCSC(N)=N
Show InChI InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
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5.20n/an/an/an/an/an/an/an/a



Washington University Medical School

Curated by ChEMBL


Assay Description
Binding affinity against mouse Inducible nitric oxide synthase (iNOS)


J Med Chem 39: 5110-8 (1997)


Article DOI: 10.1021/jm960481q
BindingDB Entry DOI: 10.7270/Q29W0DKZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Norepinephrine transporter


(RAT)
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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5.60n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
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)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50015720
PNG
((hyoscine)3-Hydroxy-2-phenyl-propionic acid 9-meth...)
Show SMILES CN1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1 |TLB:8:9:1:3.5.4,8:7:1:3.5.4,0:1:9.7:3.5.4,THB:10:4:9.7:1|
Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50005118
PNG
((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
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8.70n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL




J Med Chem 33: 2430-7 (1990)


BindingDB Entry DOI: 10.7270/Q23J3BXF
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)

More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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11n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
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)

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)

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)

More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50228777
PNG
(CHEMBL80127)
Show SMILES [H][C@@]1(CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC)CCCN1CCC
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17n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL




J Med Chem 33: 2430-7 (1990)


BindingDB Entry DOI: 10.7270/Q23J3BXF
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)

More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM82219
PNG
(CAS_52760-47-1 | CHEMBL38120 | CP-24441 | Tametral...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccccc2)c2ccccc12
Show InChI InChI=1S/C17H19N/c1-18-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17/h2-10,14,17-18H,11-12H2,1H3/t14-,17+/m0/s1
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18n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-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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19n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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21n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50222053
PNG
(CHEMBL90752)
Show SMILES Cc1cccc(c1)-c1cccc(NC2=NCCN2)c1C |t:14|
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21n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222082
PNG
(CHEMBL544315)
Show SMILES Cl.Cc1c(NC2=NCCN2)cccc1-c1cccc(c1)C#N |t:4|
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22n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222055
PNG
(CHEMBL327906)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1cccc(Cl)c1 |t:4|
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24n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM86698
PNG
(BENZTROPINE | CAS_132-17-2 | CHEMBL116590 | NSC_23...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3
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24n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
GRIA3


(RAT)
BDBM50096327
PNG
((R)-3-(2-Chloro-phenyl)-2-[(E)-2-(6-diethylaminome...)
Show SMILES CCN(CC)Cc1cccc(\C=C\c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 |(13.07,-4.53,;11.73,-3.76,;10.41,-4.56,;10.42,-6.09,;9.1,-6.86,;9.06,-3.81,;7.73,-4.59,;7.75,-6.13,;6.41,-6.9,;5.09,-6.14,;5.09,-4.6,;3.74,-3.86,;3.74,-2.32,;2.4,-1.55,;1.06,-2.32,;-.3,-1.55,;-1.63,-2.32,;-2.95,-1.55,;-2.95,-.01,;-4.31,.76,;-1.63,.76,;-.3,-.01,;1.05,.81,;1.03,2.35,;2.4,.04,;3.72,.81,;3.72,2.32,;5.04,3.12,;6.37,2.35,;6.37,.81,;5.07,.04,;5.06,-1.52,;6.4,-3.82,)|
Show InChI InChI=1S/C26H24ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-16H,3-4,17H2,1-2H3/b15-13+
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25n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by PDSP Ki Database




Mol Pharmacol 58: 1310-7 (2000)


Article DOI: 10.1124/mol.58.6.1310
BindingDB Entry DOI: 10.7270/Q24X56B1
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES [#6]-[#7]-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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25n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222083
PNG
(CHEMBL90538)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1cccc(F)c1 |t:4|
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26n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50222055
PNG
(CHEMBL327906)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1cccc(Cl)c1 |t:4|
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26n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222047
PNG
(CHEMBL316283)
Show SMILES COc1ccc(cc1)-c1cccc(NC2=NCCN2)c1C |t:15|
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26n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50222083
PNG
(CHEMBL90538)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1cccc(F)c1 |t:4|
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28n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50222047
PNG
(CHEMBL316283)
Show SMILES COc1ccc(cc1)-c1cccc(NC2=NCCN2)c1C |t:15|
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28n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222048
PNG
(CHEMBL540821)
Show SMILES Cl.CC(=O)c1cccc(c1)-c1cccc(NC2=NCCN2)c1C |t:16|
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32n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50222051
PNG
(CHEMBL90118)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1ccsc1 |t:4|
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32n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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33n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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33n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50222056
PNG
(CHEMBL94017)
Show SMILES COc1cccc(c1)-c1cccc(NC2=NCCN2)c1C |t:15|
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35n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50228772
PNG
(CHEMBL418922)
Show SMILES [H][C@@]1(CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC)CCCN1CCCC
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41n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL




J Med Chem 33: 2430-7 (1990)


BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50222050
PNG
(CHEMBL92856)
Show SMILES COc1ccc(c(OC)c1)-c1cccc(NC2=NCCN2)c1C |t:17|
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41n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50222056
PNG
(CHEMBL94017)
Show SMILES COc1cccc(c1)-c1cccc(NC2=NCCN2)c1C |t:15|
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44n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50222049
PNG
(CHEMBL90150)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1cccc(c1)C(F)(F)F |t:4|
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46n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM82216
PNG
(CP-52002)
Show SMILES CN[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m1/s1
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50n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
GRIA3


(RAT)
BDBM85710
PNG
(CP-471236)
Show SMILES CC1NC(CS1)\C=C\c1nc2ccccc2c(=O)n1-c1cccnc1C |(16.26,-2.66,;14.78,-3.06,;13.53,-2.16,;12.28,-3.06,;12.76,-4.52,;14.3,-4.52,;11.08,-2.44,;11.08,-.9,;9.75,-.13,;8.41,-.9,;7.08,-.13,;5.75,-.9,;4.41,-.13,;4.41,1.41,;5.75,2.18,;7.08,1.41,;8.41,2.18,;8.41,3.72,;9.75,1.41,;11.08,2.18,;12.42,1.41,;13.75,2.18,;13.75,3.72,;12.42,4.49,;11.08,3.72,;9.75,4.49,)|
Show InChI InChI=1S/C20H20N4OS/c1-13-18(8-5-11-21-13)24-19(10-9-15-12-26-14(2)22-15)23-17-7-4-3-6-16(17)20(24)25/h3-11,14-15,22H,12H2,1-2H3/b10-9+
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57n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by PDSP Ki Database




Mol Pharmacol 58: 1310-7 (2000)


Article DOI: 10.1124/mol.58.6.1310
BindingDB Entry DOI: 10.7270/Q24X56B1
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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58n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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58n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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66n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50222051
PNG
(CHEMBL90118)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1ccsc1 |t:4|
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69n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222050
PNG
(CHEMBL92856)
Show SMILES COc1ccc(c(OC)c1)-c1cccc(NC2=NCCN2)c1C |t:17|
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74n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50222049
PNG
(CHEMBL90150)
Show SMILES Cc1c(NC2=NCCN2)cccc1-c1cccc(c1)C(F)(F)F |t:4|
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79n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50222048
PNG
(CHEMBL540821)
Show SMILES Cl.CC(=O)c1cccc(c1)-c1cccc(NC2=NCCN2)c1C |t:16|
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89n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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

More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50228774
PNG
(CHEMBL80126)
Show SMILES [H][C@@]1(CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC)CCCN1CCCCF
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89n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL




J Med Chem 33: 2430-7 (1990)


BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
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