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Compile Data Set for Download or QSAR

Found 2068 hits from Case Western Reserve University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.0600n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 120: 365-8 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1QKB
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007692
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
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0.0600n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 120: 365-8 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1QKB
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.0600n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007692
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
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0.0600n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM85818
PNG
(Fluorocarazolol,(R) | Fluorocarazolol,(S))
Show SMILES CC(CF)NCC(O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3
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0.0790n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 157: 111-4 (2001)


BindingDB Entry DOI: 10.7270/Q22V2DPJ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM85818
PNG
(Fluorocarazolol,(R) | Fluorocarazolol,(S))
Show SMILES CC(CF)NCC(O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3
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0.114n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 157: 111-4 (2001)


BindingDB Entry DOI: 10.7270/Q22V2DPJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM85818
PNG
(Fluorocarazolol,(R) | Fluorocarazolol,(S))
Show SMILES CC(CF)NCC(O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3
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0.138n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 157: 111-4 (2001)


BindingDB Entry DOI: 10.7270/Q22V2DPJ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50015720
PNG
((hyoscine)3-Hydroxy-2-phenyl-propionic acid 9-meth...)
Show SMILES CN1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1
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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0.140n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Pharmacol Toxicol 83: 200-7 (1998)


BindingDB Entry DOI: 10.7270/Q21N7ZPP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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0.170n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 519-26 (2003)


Article DOI: 10.1038/sj.npp.1300027
BindingDB Entry DOI: 10.7270/Q2833QKK
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM79181
PNG
(10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoro...)
Show SMILES CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
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0.190n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM79181
PNG
(10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoro...)
Show SMILES CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 120: 365-8 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1QKB
More data for this
Ligand-Target Pair
CHRM4


(PORCINE)
BDBM50015720
PNG
((hyoscine)3-Hydroxy-2-phenyl-propionic acid 9-meth...)
Show SMILES CN1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1
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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0.210n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Pharmacol Toxicol 83: 200-7 (1998)


BindingDB Entry DOI: 10.7270/Q21N7ZPP
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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0.260n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 120: 365-8 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1QKB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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0.280n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 519-26 (2003)


Article DOI: 10.1038/sj.npp.1300027
BindingDB Entry DOI: 10.7270/Q2833QKK
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.300n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 120: 365-8 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1QKB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50048803
PNG
(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...)
Show SMILES Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
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0.300n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 519-26 (2003)


Article DOI: 10.1038/sj.npp.1300027
BindingDB Entry DOI: 10.7270/Q2833QKK
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.330n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.360n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 1400-11 (2003)


Article DOI: 10.1038/sj.npp.1300203
BindingDB Entry DOI: 10.7270/Q2639N9T
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM22872
PNG
(1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-y...)
Show SMILES CN1CCN(CC1)C1Cc2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
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0.380n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
CHRM4


(bovine)
BDBM50015720
PNG
((hyoscine)3-Hydroxy-2-phenyl-propionic acid 9-meth...)
Show SMILES CN1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1
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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0.380n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Pharmacol Toxicol 83: 200-7 (1998)


BindingDB Entry DOI: 10.7270/Q21N7ZPP
More data for this
Ligand-Target Pair
Dopamine receptor


(RAT)
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.390n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 120: 365-8 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1QKB
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50130257
PNG
((3E)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dim...)
Show SMILES CN(C)CC\C=C1/c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+
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0.390n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM82423
PNG
(CAS_132947 | NSC_132947 | TRIPITRAMINE)
Show SMILES CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C64H77N13O6/c1-72(41-20-8-5-17-35-65-44-56(78)75-53-32-14-11-26-47(53)62(81)69-50-29-23-36-66-59(50)75)39-18-6-3-4-7-19-40-73(2)42-21-9-10-22-43-74(45-57(79)76-54-33-15-12-27-48(54)63(82)70-51-30-24-37-67-60(51)76)46-58(80)77-55-34-16-13-28-49(55)64(83)71-52-31-25-38-68-61(52)77/h11-16,23-34,36-38,65H,3-10,17-22,35,39-46H2,1-2H3,(H,69,81)(H,70,82)(H,71,83)
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0.400n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Pharmacol Toxicol 83: 200-7 (1998)


BindingDB Entry DOI: 10.7270/Q21N7ZPP
More data for this
Ligand-Target Pair
HTR6


(RAT)
BDBM22872
PNG
(1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-y...)
Show SMILES CN1CCN(CC1)C1Cc2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
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0.410n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM85818
PNG
(Fluorocarazolol,(R) | Fluorocarazolol,(S))
Show SMILES CC(CF)NCC(O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3
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0.450n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 157: 111-4 (2001)


BindingDB Entry DOI: 10.7270/Q22V2DPJ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007692
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
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0.5n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 120: 365-8 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1QKB
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM78433
PNG
(2-[4-[3-[2-(trifluoromethyl)-10-phenothiazinyl]pro...)
Show SMILES OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
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0.5n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 120: 365-8 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1QKB
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007692
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
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0.5n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.5n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM78433
PNG
(2-[4-[3-[2-(trifluoromethyl)-10-phenothiazinyl]pro...)
Show SMILES OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
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0.5n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50334150
PNG
(1-(1-(4,4-bis(4-fluorophenyl)butyl)piperidin-4-yl)...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
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0.5n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.5n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 120: 365-8 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1QKB
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50334150
PNG
(1-(1-(4,4-bis(4-fluorophenyl)butyl)piperidin-4-yl)...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
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0.5n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 519-26 (2003)


Article DOI: 10.1038/sj.npp.1300027
BindingDB Entry DOI: 10.7270/Q2833QKK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM78433
PNG
(2-[4-[3-[2-(trifluoromethyl)-10-phenothiazinyl]pro...)
Show SMILES OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
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0.540n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 519-26 (2003)


Article DOI: 10.1038/sj.npp.1300027
BindingDB Entry DOI: 10.7270/Q2833QKK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50001786
PNG
(1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl...)
Show SMILES Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
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0.580n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 519-26 (2003)


Article DOI: 10.1038/sj.npp.1300027
BindingDB Entry DOI: 10.7270/Q2833QKK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(HUMAN M3)
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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0.580n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Pharmacol Toxicol 83: 200-7 (1998)


BindingDB Entry DOI: 10.7270/Q21N7ZPP
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM81769
PNG
(CAS_79781-95-6 | NSC_3052780 | RILAPINE)
Show SMILES CN1CCN(CC1)C1=Cc2cc(Cl)ccc2C(=CC#N)c2ccccc12
Show InChI InChI=1S/C22H20ClN3/c1-25-10-12-26(13-11-25)22-15-16-14-17(23)6-7-18(16)20(8-9-24)19-4-2-3-5-21(19)22/h2-8,14-15H,10-13H2,1H3
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0.630n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50130273
PNG
(2-(4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1...)
Show SMILES OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
Show InChI InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
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0.630n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM86187
PNG
(CAS_22189-31-7 | NSC_5454 | THIOTHIXENE)
Show SMILES CN(C)S(=O)(=O)c1ccc2Sc3ccccc3C(=CCCN3CCN(C)CC3)c2c1
Show InChI InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3
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0.630n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 519-26 (2003)


Article DOI: 10.1038/sj.npp.1300027
BindingDB Entry DOI: 10.7270/Q2833QKK
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM35255
PNG
(2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-t...)
Show SMILES CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
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0.630n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM78576
PNG
(CIS-THIOTHIXENE | MLS000028463 | SMR000058396 | TH...)
Show SMILES CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C\CCN3CCN(C)CC3)c2c1
Show InChI InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
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0.630n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 120: 365-8 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1QKB
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM78576
PNG
(CIS-THIOTHIXENE | MLS000028463 | SMR000058396 | TH...)
Show SMILES CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C\CCN3CCN(C)CC3)c2c1
Show InChI InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
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0.630n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM35255
PNG
(2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-t...)
Show SMILES CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
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0.630n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Psychopharmacology (Berl) 120: 365-8 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1QKB
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007692
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
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0.640n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50334150
PNG
(1-(1-(4,4-bis(4-fluorophenyl)butyl)piperidin-4-yl)...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
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PubMed
0.650n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 519-26 (2003)


Article DOI: 10.1038/sj.npp.1300027
BindingDB Entry DOI: 10.7270/Q2833QKK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.660n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 519-26 (2003)


Article DOI: 10.1038/sj.npp.1300027
BindingDB Entry DOI: 10.7270/Q2833QKK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.740n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 1400-11 (2003)


Article DOI: 10.1038/sj.npp.1300203
BindingDB Entry DOI: 10.7270/Q2639N9T
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50040237
PNG
(2-Chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f]...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
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0.790n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1403-10 (1994)


BindingDB Entry DOI: 10.7270/Q2154FJQ
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM86237
PNG
(CAS_8226 | METHYLERGONOVINE | NSC_8226)
Show SMILES CCC(CO)NC(=O)C1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)
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Article
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0.800n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Mol Pharmacol 63: 1223-9 (2003)


Article DOI: 10.1124/mol.63.6.1223
BindingDB Entry DOI: 10.7270/Q2FN14SJ
More data for this
Ligand-Target Pair
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