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Compile Data Set for Download or QSAR

Found 2458 hits with Last Name = 'song' and Initial = 's'   
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
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0130n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110578
PNG
(4-Chloro-6-nitro-2-piperazin-1-yl-quinoline | CHEM...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(Cl)c2c1)N1CCNCC1
Show InChI InChI=1S/C13H13ClN4O2/c14-11-8-13(17-5-3-15-4-6-17)16-12-2-1-9(18(19)20)7-10(11)12/h1-2,7-8,15H,3-6H2
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0.0300n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50063266
PNG
(6-Nitro-2-piperazin-1-yl-quinoline | 6-nitroquipaz...)
Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCNCC1
Show InChI InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2
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0.170n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110584
PNG
(3-(3-Fluoro-propyl)-6-nitro-2-piperazin-1-yl-quino...)
Show SMILES [O-][N+](=O)c1ccc2nc(N3CCNCC3)c(CCCF)cc2c1
Show InChI InChI=1S/C16H19FN4O2/c17-5-1-2-12-10-13-11-14(21(22)23)3-4-15(13)19-16(12)20-8-6-18-7-9-20/h3-4,10-11,18H,1-2,5-9H2
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0.320n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110574
PNG
(4-Bromo-6-nitro-2-piperazin-1-yl-quinoline | CHEMB...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(Br)c2c1)N1CCNCC1
Show InChI InChI=1S/C13H13BrN4O2/c14-11-8-13(17-5-3-15-4-6-17)16-12-2-1-9(18(19)20)7-10(11)12/h1-2,7-8,15H,3-6H2
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0.370n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.530n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Fibroblast activation protein alpha


(Homo sapiens (Human))
BDBM50326392
PNG
((2S)-1-({(2S,4S)-4-[2-(1,3-Dihydro-2H-isoindol-2-y...)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1 |r|
Show InChI InChI=1S/C20H20F2N4O3/c21-20(22)7-15(8-23)26(11-20)19(29)16-5-14(18(28)24-16)6-17(27)25-9-12-3-1-2-4-13(12)10-25/h1-4,14-16H,5-7,9-11H2,(H,24,28)/t14-,15-,16-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant FAP expressed in Hi5 insect cells by Lineweaver-Burke plot analysis


J Med Chem 53: 6572-83 (2010)


Article DOI: 10.1021/jm1002556
BindingDB Entry DOI: 10.7270/Q23F4QM9
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110579
PNG
(4-Iodo-6-nitro-2-piperazin-1-yl-quinoline | CHEMBL...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(I)c2c1)N1CCNCC1
Show InChI InChI=1S/C13H13IN4O2/c14-11-8-13(17-5-3-15-4-6-17)16-12-2-1-9(18(19)20)7-10(11)12/h1-2,7-8,15H,3-6H2
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1.70n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110587
PNG
(4-Allyl-6-nitro-2-piperazin-1-yl-quinoline | CHEMB...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(CC=C)c2c1)N1CCNCC1
Show InChI InChI=1S/C16H18N4O2/c1-2-3-12-10-16(19-8-6-17-7-9-19)18-15-5-4-13(20(21)22)11-14(12)15/h2,4-5,10-11,17H,1,3,6-9H2
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1.70n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110585
PNG
(4-(4-Bromo-6-nitro-quinolin-2-yl)-piperazine-1-car...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(Br)c2c1)N1CCN(CC1)C=O
Show InChI InChI=1S/C14H13BrN4O3/c15-12-8-14(18-5-3-17(9-20)4-6-18)16-13-2-1-10(19(21)22)7-11(12)13/h1-2,7-9H,3-6H2
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1.70n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]citalopram binding to the rat cortical Serotonin transporter


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110583
PNG
(6-Nitro-2-piperazin-1-yl-4-vinyl-quinoline | CHEMB...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(C=C)c2c1)N1CCNCC1
Show InChI InChI=1S/C15H16N4O2/c1-2-11-9-15(18-7-5-16-6-8-18)17-14-4-3-12(19(20)21)10-13(11)14/h2-4,9-10,16H,1,5-8H2
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1.80n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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2.30n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110576
PNG
(4-Furan-2-yl-6-nitro-2-piperazin-1-yl-quinoline | ...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(-c3ccco3)c2c1)N1CCNCC1
Show InChI InChI=1S/C17H16N4O3/c22-21(23)12-3-4-15-13(10-12)14(16-2-1-9-24-16)11-17(19-15)20-7-5-18-6-8-20/h1-4,9-11,18H,5-8H2
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5.20n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251114
PNG
(CHEMBL4076860)
PDB
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6n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251178
PNG
(CHEMBL4081464)
PDB
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7n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Fibroblast activation protein alpha


(Homo sapiens (Human))
BDBM50326373
PNG
((R)-1-(2-(1-naphthamido)acetyl)pyrrolidin-2-ylboro...)
Show SMILES OB(O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C17H19BN2O4/c21-16(20-10-4-9-15(20)18(23)24)11-19-17(22)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,15,23-24H,4,9-11H2,(H,19,22)/t15-/m0/s1
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7.90n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant FAP expressed in Hi5 insect cells by Lineweaver-Burke plot analysis


J Med Chem 53: 6572-83 (2010)


Article DOI: 10.1021/jm1002556
BindingDB Entry DOI: 10.7270/Q23F4QM9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251098
PNG
(CHEMBL4097816)
PDB
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9n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PAK1


(Homo sapiens (Human))
BDBM50251103
PNG
(CHEMBL4084054)
PDB

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>10n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251142
PNG
(CHEMBL4089338)
PDB
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11n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251179
PNG
(CHEMBL4076708)
PDB
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16n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251140
PNG
(CHEMBL4059493)
PDB
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16n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251106
PNG
(CHEMBL4064068)
PDB
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16n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251111
PNG
(CHEMBL4090101)
PDB
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17n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251137
PNG
(CHEMBL4101547)
PDB
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17n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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21n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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22n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251197
PNG
(CHEMBL4063425)
PDB
MMDB

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26n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251113
PNG
(CHEMBL4077032)
PDB
MMDB

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28n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251143
PNG
(CHEMBL4068155)
PDB
MMDB

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36n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251105
PNG
(CHEMBL4093999)
PDB
MMDB

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45n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251198
PNG
(CHEMBL4079783)
PDB
MMDB

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51n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50009307
PNG
(DITOLYLGUANIDINE | Di-o-tolylguanidine)
Show SMILES Cc1ccccc1NC(=N)Nc1ccccc1C
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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>59n/an/an/an/an/an/an/an/a



Guangdong Medical College

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain homogenate after 120 mins by beta counting


Bioorg Med Chem 23: 1463-71 (2015)


Article DOI: 10.1016/j.bmc.2015.02.012
BindingDB Entry DOI: 10.7270/Q24Q7WPG
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110575
PNG
(6-Nitro-4-phenyl-2-piperazin-1-yl-quinoline | CHEM...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(-c3ccccc3)c2c1)N1CCNCC1
Show InChI InChI=1S/C19H18N4O2/c24-23(25)15-6-7-18-17(12-15)16(14-4-2-1-3-5-14)13-19(21-18)22-10-8-20-9-11-22/h1-7,12-13,20H,8-11H2
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60n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110586
PNG
(6-Nitro-2-piperazin-1-yl-4-pyrrolidin-1-yl-quinoli...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(N3CCCC3)c2c1)N1CCNCC1
Show InChI InChI=1S/C17H21N5O2/c23-22(24)13-3-4-15-14(11-13)16(20-7-1-2-8-20)12-17(19-15)21-9-5-18-6-10-21/h3-4,11-12,18H,1-2,5-10H2
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61n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110582
PNG
(6-Nitro-2-piperazin-1-yl-4-thiophen-2-yl-quinoline...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(-c3cccs3)c2c1)N1CCNCC1
Show InChI InChI=1S/C17H16N4O2S/c22-21(23)12-3-4-15-13(10-12)14(16-2-1-9-24-16)11-17(19-15)20-7-5-18-6-8-20/h1-4,9-11,18H,5-8H2
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67n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251148
PNG
(CHEMBL4060217)
PDB
MMDB

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77n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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86n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251104
PNG
(CHEMBL4091048)
PDB
MMDB

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99n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251177
PNG
(CHEMBL4090268)
PDB
MMDB

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114n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251199
PNG
(CHEMBL4062257)
PDB
MMDB

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119n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110580
PNG
(4-Benzyl-6-nitro-2-piperazin-1-yl-quinoline | CHEM...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(Cc3ccccc3)c2c1)N1CCNCC1
Show InChI InChI=1S/C20H20N4O2/c25-24(26)17-6-7-19-18(14-17)16(12-15-4-2-1-3-5-15)13-20(22-19)23-10-8-21-9-11-23/h1-7,13-14,21H,8-12H2
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127n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251108
PNG
(CHEMBL4069022)
PDB
MMDB

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151n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50135168
PNG
(3,4,5-Trihydroxy-benzoic acid (2R,3S)-5,7-dihydrox...)
Show SMILES Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1
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170n/an/an/an/an/an/an/an/a



Kyungpook National University

Curated by ChEMBL


Assay Description
Inhibition of human Beta-secretase 1


Bioorg Med Chem Lett 13: 3905-8 (2003)


BindingDB Entry DOI: 10.7270/Q28K78HN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50135163
PNG
(3,4,5-Trihydroxy-benzoic acid (2S,3S)-5,7-dihydrox...)
Show SMILES Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m0/s1
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210n/an/an/an/an/an/an/an/a



Kyungpook National University

Curated by ChEMBL


Assay Description
Inhibition of human Beta-secretase 1


Bioorg Med Chem Lett 13: 3905-8 (2003)


BindingDB Entry DOI: 10.7270/Q28K78HN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251107
PNG
(CHEMBL4095362)
PDB
MMDB

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218n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251149
PNG
(CHEMBL4093805)
PDB
MMDB

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256n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50251179
PNG
(CHEMBL4076708)
PDB

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288n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
Elastase 1


(Homo sapiens (Human))
BDBM50269564
PNG
(5,6,5',6'-tetrahydroxy[3,3']bibenzofuranyl-2,2'-di...)
Show SMILES COC(=O)c1oc2cc(O)c(O)cc2c1-c1c(oc2cc(O)c(O)cc12)C(=O)OC |(-3.37,-.48,;-1.83,-.48,;-1.06,.86,;-1.83,2.19,;.49,.86,;1.39,2.1,;2.85,1.63,;4.17,2.4,;5.5,1.64,;6.83,2.42,;5.51,.1,;6.85,-.67,;4.18,-.67,;2.85,.09,;1.39,-.39,;.64,-1.73,;1.55,-2.99,;.64,-4.24,;-.84,-3.76,;-2.17,-4.53,;-3.51,-3.76,;-4.84,-4.53,;-3.5,-2.22,;-4.84,-1.45,;-2.17,-1.45,;-.84,-2.21,;3.09,-2.99,;3.86,-1.65,;3.86,-4.32,;3.09,-5.65,)|
Show InChI InChI=1S/C20H14O10/c1-27-19(25)17-15(7-3-9(21)11(23)5-13(7)29-17)16-8-4-10(22)12(24)6-14(8)30-18(16)20(26)28-2/h3-6,21-24H,1-2H3
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290n/an/an/an/an/an/an/an/a



Kyungpook National University

Curated by ChEMBL


Assay Description
Inhibition of Flavobacterium meningosepticum PEP


J Nat Prod 65: 76-8 (2002)


BindingDB Entry DOI: 10.7270/Q23J3CRM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251112
PNG
(CHEMBL4059904)
PDB
MMDB

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306n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL




J Med Chem 61: 265-285 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01342
More data for this
Ligand-Target Pair
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