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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 5263   
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
D(3) dopamine receptor


(Homo sapiens (Human))
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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0.275n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
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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0.295n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM85672
PNG
(S33084)
Show SMILES O=C(NCCCCN1C[C@@H]2COc3ccc(cc3[C@H]2C1)C#N)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1
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0.302n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM85672
PNG
(S33084)
Show SMILES O=C(NCCCCN1C[C@@H]2COc3ccc(cc3[C@H]2C1)C#N)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1
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0.372n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
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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0.710n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM85672
PNG
(S33084)
Show SMILES O=C(NCCCCN1C[C@@H]2COc3ccc(cc3[C@H]2C1)C#N)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1
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0.933n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50240797
PNG
(6-((4-methoxyphenylsulfonyl)methyl)-N,N-dipropyl-1...)
Show SMILES CCCN(CCC)C1CCc2cc(CS(=O)(=O)c3ccc(OC)cc3)ccc2C1
Show InChI InChI=1S/C24H33NO3S/c1-4-14-25(15-5-2)22-9-8-20-16-19(6-7-21(20)17-22)18-29(26,27)24-12-10-23(28-3)11-13-24/h6-7,10-13,16,22H,4-5,8-9,14-15,17-18H2,1-3H3
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1.12n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50240797
PNG
(6-((4-methoxyphenylsulfonyl)methyl)-N,N-dipropyl-1...)
Show SMILES CCCN(CCC)C1CCc2cc(CS(=O)(=O)c3ccc(OC)cc3)ccc2C1
Show InChI InChI=1S/C24H33NO3S/c1-4-14-25(15-5-2)22-9-8-20-16-19(6-7-21(20)17-22)18-29(26,27)24-12-10-23(28-3)11-13-24/h6-7,10-13,16,22H,4-5,8-9,14-15,17-18H2,1-3H3
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1.38n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50240797
PNG
(6-((4-methoxyphenylsulfonyl)methyl)-N,N-dipropyl-1...)
Show SMILES CCCN(CCC)C1CCc2cc(CS(=O)(=O)c3ccc(OC)cc3)ccc2C1
Show InChI InChI=1S/C24H33NO3S/c1-4-14-25(15-5-2)22-9-8-20-16-19(6-7-21(20)17-22)18-29(26,27)24-12-10-23(28-3)11-13-24/h6-7,10-13,16,22H,4-5,8-9,14-15,17-18H2,1-3H3
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1.95n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50010586
PNG
((+)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-diox...)
Show SMILES CCCN1CCO[C@H]2[C@H]1COc1ccc(O)cc21
Show InChI InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1
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2.14n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(3) dopamine receptor


(Homo sapiens (Human))
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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2.19n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50020222
PNG
((+/-)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthal...)
Show SMILES CCCN(CCC)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C16H25NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3
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2.19n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50010586
PNG
((+)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-diox...)
Show SMILES CCCN1CCO[C@H]2[C@H]1COc1ccc(O)cc21
Show InChI InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1
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3.55n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(3) dopamine receptor


(Homo sapiens (Human))
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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3.98n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50020222
PNG
((+/-)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthal...)
Show SMILES CCCN(CCC)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C16H25NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3
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4.37n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50010586
PNG
((+)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-diox...)
Show SMILES CCCN1CCO[C@H]2[C@H]1COc1ccc(O)cc21
Show InChI InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1
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7.59n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(3) dopamine receptor


(Homo sapiens (Human))
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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10n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50133937
PNG
((2,3,5,6,7,8-Hexahydro-naphtho[2,3-b]furan-7-yl)-d...)
Show SMILES CCCN(CCC)C1CCc2cc3CCOc3cc2C1
Show InChI InChI=1S/C18H27NO/c1-3-8-19(9-4-2)17-6-5-14-11-15-7-10-20-18(15)13-16(14)12-17/h11,13,17H,3-10,12H2,1-2H3
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11.5n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50133937
PNG
((2,3,5,6,7,8-Hexahydro-naphtho[2,3-b]furan-7-yl)-d...)
Show SMILES CCCN(CCC)C1CCc2cc3CCOc3cc2C1
Show InChI InChI=1S/C18H27NO/c1-3-8-19(9-4-2)17-6-5-14-11-15-7-10-20-18(15)13-16(14)12-17/h11,13,17H,3-10,12H2,1-2H3
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12.3n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50133937
PNG
((2,3,5,6,7,8-Hexahydro-naphtho[2,3-b]furan-7-yl)-d...)
Show SMILES CCCN(CCC)C1CCc2cc3CCOc3cc2C1
Show InChI InChI=1S/C18H27NO/c1-3-8-19(9-4-2)17-6-5-14-11-15-7-10-20-18(15)13-16(14)12-17/h11,13,17H,3-10,12H2,1-2H3
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33.1n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM55121
PNG
(3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...)
Show SMILES NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
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33.9n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM55121
PNG
(3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...)
Show SMILES NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
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55.0n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM55121
PNG
(3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...)
Show SMILES NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
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104n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
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245n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
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562n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
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708n/an/an/an/an/an/an/an/a



Croissy-sur-Seine Paris

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 361: 569-72 (2000)


Article DOI: 10.1007/s002100000217
BindingDB Entry DOI: 10.7270/Q2GB22M2
More data for this
Ligand-Target Pair