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PDB code 3PBB

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
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
Glutaminyl Cyclase

  (329/329 = 100%)
(Homo sapiens (Human))
BDBM7918
PNG
(1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)pro...)
Show SMILES COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
Show InChI InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
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KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
PDB
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PDB
Article
PubMed
60n/an/an/an/an/an/an/an/a



Probiodrug AG



Assay Description
QC activity was evaluated fluorometrically using Gln-AMC as substrate, and pyroglutamyl peptidase as the auxiliary enzyme. After conversion of Gln-AM...


J Med Chem 49: 664-77 (2006)


Article DOI: 10.1021/jm050756e
BindingDB Entry DOI: 10.7270/Q28S4N46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutaminyl Cyclase

  (329/329 = 100%)
(Homo sapiens (Human))
BDBM7918
PNG
(1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)pro...)
Show SMILES COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
Show InChI InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
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Article
PubMed
60n/an/an/an/an/an/an/an/a



Probiodrug AG

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay


J Med Chem 52: 7069-80 (2009)


Article DOI: 10.1021/jm900969p
BindingDB Entry DOI: 10.7270/Q2Q2409C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutaminyl Cyclase

  (329/329 = 100%)
(Homo sapiens (Human))
BDBM7918
PNG
(1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)pro...)
Show SMILES COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
Show InChI InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
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Article
PubMed
95 -40.1n/an/an/an/an/a8.025



Academia Sinica



Assay Description
The testing for the inhibition activities of imidazole derivatives and cacodylate on gQC and sQC was evaluated at 25 C using the fluorescent substrat...


J Biol Chem 286: 12439-49 (2011)


Article DOI: 10.1074/jbc.M110.208595
BindingDB Entry DOI: 10.7270/Q2CN72HS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutaminyl Cyclase

  (329/329 = 100%)
(Homo sapiens (Human))
BDBM7918
PNG
(1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)pro...)
Show SMILES COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
Show InChI InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
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KEGG

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Article
PubMed
1.82E+3 -32.8n/an/an/an/an/a8.025



Academia Sinica



Assay Description
The testing for the inhibition activities of imidazole derivatives and cacodylate on gQC and sQC was evaluated at 25 C using the fluorescent substrat...


J Biol Chem 286: 12439-49 (2011)


Article DOI: 10.1074/jbc.M110.208595
BindingDB Entry DOI: 10.7270/Q2CN72HS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutaminyl Cyclase

  (329/329 = 100%)
(Homo sapiens (Human))
BDBM7918
PNG
(1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)pro...)
Show SMILES COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
Show InChI InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Patents


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PDB
Article
PubMed
n/an/a 5.30E+3n/an/an/an/an/an/a



Shenzhen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-Gln-H substrate measured for 15 mins by spectrophotometr...


Bioorg Med Chem 24: 2280-6 (2016)


Article DOI: 10.1016/j.bmc.2016.03.064
BindingDB Entry DOI: 10.7270/Q2P55QDH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output