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Compile Data Set for Download or QSAR

Found 586 hits with Last Name = 'tian' and Initial = 'g'   
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
Adenosine deaminase


(Homo sapiens (Human))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |r,c:18|
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of adenosine deaminase


J Med Chem 24: 1383-5 (1982)


BindingDB Entry DOI: 10.7270/Q22N52T8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of adenosine deaminase


J Med Chem 24: 1383-5 (1982)


BindingDB Entry DOI: 10.7270/Q22N52T8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM50034908
PNG
((2R,3S)-3-((R)-6-Amino-purin-9-yl)-nonan-2-ol | (2...)
Show SMILES CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of adenosine deaminase


J Med Chem 24: 1383-5 (1982)


BindingDB Entry DOI: 10.7270/Q22N52T8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of adenosine deaminase


J Med Chem 24: 1383-5 (1982)


BindingDB Entry DOI: 10.7270/Q22N52T8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM50404651
PNG
(CHEMBL1555103)
Show SMILES CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11-/m0/s1
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80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of adenosine deaminase


J Med Chem 24: 1383-5 (1982)


BindingDB Entry DOI: 10.7270/Q22N52T8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM50404652
PNG
(CHEMBL2114367)
Show SMILES CCCCCC[C@H]([C@@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11-/m1/s1
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122n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of adenosine deaminase


J Med Chem 24: 1383-5 (1982)


BindingDB Entry DOI: 10.7270/Q22N52T8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373038
PNG
(CHEMBL407567)
Show SMILES OC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O |r|
Show InChI InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
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150n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50301283
PNG
((R)-2-benzyl-5-nitro-4-oxopentanoic acid | CHEMBL5...)
Show SMILES OC(=O)[C@@H](CC(=O)C[N+]([O-])=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C12H13NO5/c14-11(8-13(17)18)7-10(12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m1/s1
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160n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of Carboxypeptidase A assessed as amount of Cl-CPL consumed by UV spectrometer


Bioorg Med Chem Lett 19: 5009-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.060
BindingDB Entry DOI: 10.7270/Q2F47P73
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50301281
PNG
((+/-)-2-benzyl-5,5,5-trifluoro-4-oxopentanoic acid...)
Show SMILES OC(=O)C(CC(=O)C(F)(F)F)Cc1ccccc1
Show InChI InChI=1S/C12H11F3O3/c13-12(14,15)10(16)7-9(11(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18)
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200n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of Carboxypeptidase A assessed as amount of Cl-CPL consumed by UV spectrometer


Bioorg Med Chem Lett 19: 5009-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.060
BindingDB Entry DOI: 10.7270/Q2F47P73
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50443692
PNG
(CHEMBL3093837)
Show SMILES CCN(CC)CCCCCCCCOc1ccc2c(c1)oc(cc2=O)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C29H40N2O3/c1-5-31(6-2)19-11-9-7-8-10-12-20-33-25-17-18-26-27(32)22-28(34-29(26)21-25)23-13-15-24(16-14-23)30(3)4/h13-18,21-22H,5-12,19-20H2,1-4H3
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386n/an/an/an/an/an/an/an/a



Henan University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Linewea...


Bioorg Med Chem 21: 7275-82 (2013)


Article DOI: 10.1016/j.bmc.2013.09.061
BindingDB Entry DOI: 10.7270/Q25B03ZD
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50301282
PNG
((+/-)-2-benzyl-5-nitro-4-oxopentanoic acid | CHEMB...)
Show SMILES OC(=O)C(CC(=O)C[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C12H13NO5/c14-11(8-13(17)18)7-10(12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
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430n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of Carboxypeptidase A assessed as amount of Cl-CPL consumed by UV spectrometer


Bioorg Med Chem Lett 19: 5009-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.060
BindingDB Entry DOI: 10.7270/Q2F47P73
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373036
PNG
(CHEMBL259621)
Show SMILES OC(=O)C[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
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450n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM50034908
PNG
((2R,3S)-3-((R)-6-Amino-purin-9-yl)-nonan-2-ol | (2...)
Show SMILES CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 24: 1383-5 (1982)


BindingDB Entry DOI: 10.7270/Q22N52T8
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373037
PNG
(CHEMBL261332)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)C[N+]([O-])=O
Show InChI InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
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790n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373039
PNG
(CHEMBL407566)
Show SMILES CC(C)CC(C[N+]([O-])=O)C(O)=O |w:4.4|
Show InChI InChI=1S/C7H13NO4/c1-5(2)3-6(7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)
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2.08E+3n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50301280
PNG
((+/-)-2-benzyl-5-bromo-4-oxopentanoic acid | CHEMB...)
Show SMILES OC(=O)C(CC(=O)CBr)Cc1ccccc1
Show InChI InChI=1S/C12H13BrO3/c13-8-11(14)7-10(12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
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1.50E+4n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of Carboxypeptidase A assessed as amount of Cl-CPL consumed by UV spectrometer


Bioorg Med Chem Lett 19: 5009-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.060
BindingDB Entry DOI: 10.7270/Q2F47P73
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50301284
PNG
((S)-2-benzyl-5-nitro-4-oxopentanoic acid | CHEMBL5...)
Show SMILES OC(=O)[C@H](CC(=O)C[N+]([O-])=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C12H13NO5/c14-11(8-13(17)18)7-10(12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m0/s1
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3.10E+4n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of Carboxypeptidase A assessed as amount of Cl-CPL consumed by UV spectrometer


Bioorg Med Chem Lett 19: 5009-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.060
BindingDB Entry DOI: 10.7270/Q2F47P73
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373035
PNG
(CHEMBL259221)
Show SMILES OC(=O)C(CC=C)C[N+]([O-])=O |w:3.6|
Show InChI InChI=1S/C6H9NO4/c1-2-3-5(6(8)9)4-7(10)11/h2,5H,1,3-4H2,(H,8,9)
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6.26E+4n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373037
PNG
(CHEMBL261332)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)C[N+]([O-])=O
Show InChI InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
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6.80E+4n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50301279
PNG
((+/-)-2-benzyl-4-oxopentanoic acid | CHEMBL568460)
Show SMILES CC(=O)CC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C12H14O3/c1-9(13)7-11(12(14)15)8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)
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2.07E+5n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of Carboxypeptidase A assessed as amount of Cl-CPL consumed by UV spectrometer


Bioorg Med Chem Lett 19: 5009-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.060
BindingDB Entry DOI: 10.7270/Q2F47P73
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(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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US Patent
n/an/a 0n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319696
PNG
(6-(2-(4-(2-fluorobenzo[b]thiophen-4-yl)piperazin-1...)
Show SMILES Fc1cc2c(cccc2s1)N1CCN(CCc2ccc3NC(=O)CCc3c2)CC1
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n/an/a 0.0920n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319702
PNG
(5-(2-(4-(2-fluorobenzo[b]thiophen-4-yl)piperazin-1...)
Show SMILES Fc1cc2c(cccc2s1)N1CCN(CCc2ccc3[nH]c(=O)[nH]c3c2)CC1
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n/an/a 0.219n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319695
PNG
(7-(2-(4-(2-fluorobenzo[b]thiophen-4-yl)piperazin-1...)
Show SMILES Fc1cc2c(cccc2s1)N1CCN(CCc2ccc3CCC(=O)Nc3c2)CC1
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n/an/a 0.242n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319701
PNG
(6-(4-(4-(2-fluorobenzo[b]thiophen-4-yl)piperazin-1...)
Show SMILES Fc1cc2c(cccc2s1)N1CCN(CCCCc2ccc3NC(=O)CCc3c2)CC1
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SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319626
PNG
(5-(2-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)ethy...)
Show SMILES O=c1[nH]c2ccc(CCN3CCN(CC3)c3cccc4sccc34)cc2[nH]1
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SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319692
PNG
(7-(2-(4-(2-fluorobenzo[b]thiophen-4-yl)piperazin-1...)
Show SMILES Fc1cc2c(cccc2s1)N1CCN(CCc2ccc3ccc(=O)[nH]c3c2)CC1
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n/an/a 0.480n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319700
PNG
(6-(4-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)buty...)
Show SMILES Fc1cc(CCCCN2CCN(CC2)c2cccc3sccc23)cc2NC(=O)COc12
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n/an/a 0.672n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319701
PNG
(6-(4-(4-(2-fluorobenzo[b]thiophen-4-yl)piperazin-1...)
Show SMILES Fc1cc2c(cccc2s1)N1CCN(CCCCc2ccc3NC(=O)CCc3c2)CC1
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SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319704
PNG
(5-(2-(4-(2-fluorobenzo[b]thiophen-4-yl)piperazin-1...)
Show SMILES Fc1cc2c(cccc2s1)N1CCN(CCc2ccc3NC(=O)Cc3c2)CC1
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n/an/a 1.20n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319719
PNG
(5-(4-(4-(2-fluorobenzo[b]thiophen-4-yl)piperazin-1...)
Show SMILES Fc1cc2c(cccc2s1)N1CCN(CCCCc2ccc3NC(=O)Cc3c2)CC1
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n/an/a 1.30n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399909
PNG
(CHEMBL2180945)
Show SMILES CCCOc1ccc(cc1-c1nc(CC)c(CC)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H32N4O4S/c1-5-14-30-20-9-8-16(31(28,29)26-12-10-25(4)11-13-26)15-18(20)21-23-19(7-3)17(6-2)22(27)24-21/h8-9,15H,5-7,10-14H2,1-4H3,(H,23,24,27)
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MMDB

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n/an/a 1.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM319751
PNG
(6-(2-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)ethy...)
Show SMILES Nc1nc2ccc(CCN3CCN(CC3)c3cccc4sccc34)cc2s1
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n/an/a 1.61n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM319706
PNG
(7-(2-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)ethy...)
Show SMILES O=S1(=O)NCCc2ccc(CCN3CCN(CC3)c3cccc4sccc34)cc12
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n/an/a 1.67n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM319610
PNG
((+)-3-(2-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)...)
Show SMILES Cc1nc2C(O)CCCn2c(=O)c1CCN1CCN(CC1)c1cccc2sccc12
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n/an/a 1.72n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319719
PNG
(5-(4-(4-(2-fluorobenzo[b]thiophen-4-yl)piperazin-1...)
Show SMILES Fc1cc2c(cccc2s1)N1CCN(CCCCc2ccc3NC(=O)Cc3c2)CC1
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n/an/a 1.84n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26732
PNG
(Benzothiazole-based analogue, 1 | N-[4-(4-methoxy-...)
Show SMILES COc1cccc2sc(nc12)-c1ccc(NC(=O)C2CCN(CC2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C24H23N3O4S3/c1-31-19-4-2-5-20-22(19)26-24(33-20)17-7-9-18(10-8-17)25-23(28)16-11-13-27(14-12-16)34(29,30)21-6-3-15-32-21/h2-10,15-16H,11-14H2,1H3,(H,25,28)
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n/an/a 2n/an/an/an/a8.022



AstraZeneca Pharmaceuticals



Assay Description
the enzyme activity of recombinant human FAAH was measured according to published procedures with minor modifications by either a fluorescent assay u...


Biochemistry 50: 6867-78 (2011)


Article DOI: 10.1021/bi200552p
BindingDB Entry DOI: 10.7270/Q2RJ4H2K
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26732
PNG
(Benzothiazole-based analogue, 1 | N-[4-(4-methoxy-...)
Show SMILES COc1cccc2sc(nc12)-c1ccc(NC(=O)C2CCN(CC2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C24H23N3O4S3/c1-31-19-4-2-5-20-22(19)26-24(33-20)17-7-9-18(10-8-17)25-23(28)16-11-13-27(14-12-16)34(29,30)21-6-3-15-32-21/h2-10,15-16H,11-14H2,1H3,(H,25,28)
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n/an/a 2n/an/an/an/a8.022



AstraZeneca Pharmaceuticals



Assay Description
the enzyme activity of recombinant human FAAH was measured according to published procedures with minor modifications by either a fluorescent assay u...


Biochemistry 50: 6867-78 (2011)


Article DOI: 10.1021/bi200552p
BindingDB Entry DOI: 10.7270/Q2RJ4H2K
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319751
PNG
(6-(2-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)ethy...)
Show SMILES Nc1nc2ccc(CCN3CCN(CC3)c3cccc4sccc34)cc2s1
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SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319616
PNG
(7-(5-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)pent...)
Show SMILES O=c1ccc2ccc(CCCCCN3CCN(CC3)c3cccc4sccc34)cc2[nH]1
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n/an/a 2.06n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26732
PNG
(Benzothiazole-based analogue, 1 | N-[4-(4-methoxy-...)
Show SMILES COc1cccc2sc(nc12)-c1ccc(NC(=O)C2CCN(CC2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C24H23N3O4S3/c1-31-19-4-2-5-20-22(19)26-24(33-20)17-7-9-18(10-8-17)25-23(28)16-11-13-27(14-12-16)34(29,30)21-6-3-15-32-21/h2-10,15-16H,11-14H2,1H3,(H,25,28)
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n/an/a 2.10n/an/an/an/a8.022



AstraZeneca Pharmaceuticals



Assay Description
the enzyme activity of recombinant human FAAH was measured according to published procedures with minor modifications by either a fluorescent assay u...


Biochemistry 50: 6867-78 (2011)


Article DOI: 10.1021/bi200552p
BindingDB Entry DOI: 10.7270/Q2RJ4H2K
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319754
PNG
(7-(4-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)buty...)
Show SMILES O=C1CCc2ccc(CCCCN3CCN(CC3)c3cccc4sccc34)cc2N1
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n/an/a 2.16n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319621
PNG
(7-(2-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)ethy...)
Show SMILES O=C1CCc2ccc(CCN3CCN(CC3)c3cccc4sccc34)cc2N1
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n/an/a 2.23n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26732
PNG
(Benzothiazole-based analogue, 1 | N-[4-(4-methoxy-...)
Show SMILES COc1cccc2sc(nc12)-c1ccc(NC(=O)C2CCN(CC2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C24H23N3O4S3/c1-31-19-4-2-5-20-22(19)26-24(33-20)17-7-9-18(10-8-17)25-23(28)16-11-13-27(14-12-16)34(29,30)21-6-3-15-32-21/h2-10,15-16H,11-14H2,1H3,(H,25,28)
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n/an/a 2.30n/an/an/an/a8.022



AstraZeneca Pharmaceuticals



Assay Description
the enzyme activity of recombinant human FAAH was measured according to published procedures with minor modifications by either a fluorescent assay u...


Biochemistry 50: 6867-78 (2011)


Article DOI: 10.1021/bi200552p
BindingDB Entry DOI: 10.7270/Q2RJ4H2K
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26732
PNG
(Benzothiazole-based analogue, 1 | N-[4-(4-methoxy-...)
Show SMILES COc1cccc2sc(nc12)-c1ccc(NC(=O)C2CCN(CC2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C24H23N3O4S3/c1-31-19-4-2-5-20-22(19)26-24(33-20)17-7-9-18(10-8-17)25-23(28)16-11-13-27(14-12-16)34(29,30)21-6-3-15-32-21/h2-10,15-16H,11-14H2,1H3,(H,25,28)
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n/an/a 2.5n/an/an/an/a8.022



AstraZeneca Pharmaceuticals



Assay Description
the enzyme activity of recombinant human FAAH was measured according to published procedures with minor modifications by either a fluorescent assay u...


Biochemistry 50: 6867-78 (2011)


Article DOI: 10.1021/bi200552p
BindingDB Entry DOI: 10.7270/Q2RJ4H2K
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319608
PNG
(3-(2-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)ethy...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCN(CC1)c1cccc2sccc12
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n/an/a 2.61n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM319609
PNG
(3-(2-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)ethy...)
Show SMILES Cc1nc2C(O)CCCn2c(=O)c1CCN1CCN(CC1)c1cccc2sccc12
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n/an/a 2.90n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319695
PNG
(7-(2-(4-(2-fluorobenzo[b]thiophen-4-yl)piperazin-1...)
Show SMILES Fc1cc2c(cccc2s1)N1CCN(CCc2ccc3CCC(=O)Nc3c2)CC1
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n/an/a 2.94n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399893
PNG
(CHEMBL2180948)
Show SMILES CCCOc1ccc(cc1-c1nc(C(C)C)c(CC)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C23H34N4O4S/c1-6-14-31-20-9-8-17(32(29,30)27-12-10-26(5)11-13-27)15-19(20)22-24-21(16(3)4)18(7-2)23(28)25-22/h8-9,15-16H,6-7,10-14H2,1-5H3,(H,24,25,28)
PDB
MMDB

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n/an/a 3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM319613
PNG
(3-(2-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)ethy...)
Show SMILES Cc1nc2C(F)CCCn2c(=O)c1CCN1CCN(CC1)c1cccc2sccc12
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n/an/a 3.32n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent




US Patent US10174011 (2019)


Article DOI: 10.1016/j.bmcl.2005.04.028
BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair
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