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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 5350   
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
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85936
PNG
(3CTMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C14H18ClNO2/c1-18-14(17)13(12-7-2-3-8-16-12)10-5-4-6-11(15)9-10/h4-6,9,12-13,16H,2-3,7-8H2,1H3/t12-,13+/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85940
PNG
(3,4CTMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13+/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
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9.20n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85938
PNG
(TROMeNBn)
Show SMILES CCCCN1CCCC[C@H]1[C@H](COC)c1ccccc1 |r|
Show InChI InChI=1S/C18H29NO/c1-3-4-13-19-14-9-8-12-18(19)17(15-20-2)16-10-6-5-7-11-16/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3/t17-,18+/m1/s1
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17.8n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85939
PNG
(TROHNBn)
Show SMILES CCCCN1CCCC[C@H]1[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C17H27NO/c1-2-3-12-18-13-8-7-11-17(18)16(14-19)15-9-5-4-6-10-15/h4-6,9-10,16-17,19H,2-3,7-8,11-14H2,1H3/t16-,17+/m1/s1
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23.7n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85934
PNG
(4MeTMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C15H21NO2/c1-11-6-8-12(9-7-11)14(15(17)18-2)13-5-3-4-10-16-13/h6-9,13-14,16H,3-5,10H2,1-2H3/t13-,14+/m0/s1
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33n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85932
PNG
(4ATMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C14H20N2O2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9,15H2,1H3/t12-,13+/m0/s1
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34.5n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85942
PNG
(4FTMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C14H18FNO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13+/m0/s1
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35n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85941
PNG
(TMPNBn)
Show SMILES CCCCN1CCCC[C@H]1[C@H](C(=O)OC)c1ccccc1 |r|
Show InChI InChI=1S/C18H27NO2/c1-3-4-13-19-14-9-8-12-16(19)17(18(20)21-2)15-10-6-5-7-11-15/h5-7,10-11,16-17H,3-4,8-9,12-14H2,1-2H3/t16-,17+/m0/s1
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52.9n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85933
PNG
(TMP | US11001595, Compound TMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccccc1 |r|
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m0/s1
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83n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85943
PNG
(4MeTMPNMe)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1C)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)15(16(18)19-3)14-6-4-5-11-17(14)2/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15+/m0/s1
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140n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85937
PNG
(3CTMPNMe)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1C)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C15H20ClNO2/c1-17-9-4-3-8-13(17)14(15(18)19-2)11-6-5-7-12(16)10-11/h5-7,10,13-14H,3-4,8-9H2,1-2H3/t13-,14+/m0/s1
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160n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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160n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM85938
PNG
(TROMeNBn)
Show SMILES CCCCN1CCCC[C@H]1[C@H](COC)c1ccccc1 |r|
Show InChI InChI=1S/C18H29NO/c1-3-4-13-19-14-9-8-12-18(19)17(15-20-2)16-10-6-5-7-11-16/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3/t17-,18+/m1/s1
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166n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM85939
PNG
(TROHNBn)
Show SMILES CCCCN1CCCC[C@H]1[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C17H27NO/c1-2-3-12-18-13-8-7-11-17(18)16(14-19)15-9-5-4-6-10-15/h4-6,9-10,16-17,19H,2-3,7-8,11-14H2,1H3/t16-,17+/m1/s1
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204n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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401n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM85935
PNG
(TMPNMe)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1C)c1ccccc1 |r|
Show InChI InChI=1S/C15H21NO2/c1-16-11-7-6-10-13(16)14(15(17)18-2)12-8-4-3-5-9-12/h3-5,8-9,13-14H,6-7,10-11H2,1-2H3/t13-,14+/m0/s1
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499n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM85943
PNG
(4MeTMPNMe)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1C)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)15(16(18)19-3)14-6-4-5-11-17(14)2/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15+/m0/s1
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1.11E+3n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM85941
PNG
(TMPNBn)
Show SMILES CCCCN1CCCC[C@H]1[C@H](C(=O)OC)c1ccccc1 |r|
Show InChI InChI=1S/C18H27NO2/c1-3-4-13-19-14-9-8-12-16(19)17(18(20)21-2)15-10-6-5-7-11-15/h5-7,10-11,16-17H,3-4,8-9,12-14H2,1-2H3/t16-,17+/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM85936
PNG
(3CTMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C14H18ClNO2/c1-18-14(17)13(12-7-2-3-8-16-12)10-5-4-6-11(15)9-10/h4-6,9,12-13,16H,2-3,7-8H2,1H3/t12-,13+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM85937
PNG
(3CTMPNMe)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1C)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C15H20ClNO2/c1-17-9-4-3-8-13(17)14(15(18)19-2)11-6-5-7-12(16)10-11/h5-7,10,13-14H,3-4,8-9H2,1-2H3/t13-,14+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM85932
PNG
(4ATMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C14H20N2O2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9,15H2,1H3/t12-,13+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM85942
PNG
(4FTMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C14H18FNO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM85933
PNG
(TMP | US11001595, Compound TMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccccc1 |r|
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m0/s1
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UniProtKB/SwissProt

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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM85935
PNG
(TMPNMe)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1C)c1ccccc1 |r|
Show InChI InChI=1S/C15H21NO2/c1-16-11-7-6-10-13(16)14(15(17)18-2)12-8-4-3-5-9-12/h3-5,8-9,13-14H,6-7,10-11H2,1-2H3/t13-,14+/m0/s1
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UniProtKB/SwissProt

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UniChem

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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM85934
PNG
(4MeTMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C15H21NO2/c1-11-6-8-12(9-7-11)14(15(17)18-2)13-5-3-4-10-16-13/h6-9,13-14,16H,3-5,10H2,1-2H3/t13-,14+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair