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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 174.2
BDBM21959
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Wt: 146.1
BDBM217367
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Wt: 146.1
BDBM217368
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
LysP-related transporter STM2200 (STM2200)


(Salmonella typhimurium)
BDBM217367
PNG
((2S)-2,6-diaminohexanoic acid | L-Lysine)
Show SMILES NCCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
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DrugBank
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 4.00E+4n/an/an/a5.920



Max Planck Institute of Biophysics



Assay Description
ITC measurements were carried out at 20 C with a VP-ITC calorimeter (GE Healthcare, MicroCal, Inc.) consisting of a 1.45-ml reaction cell. STM2200 i...


J Biol Chem 289: 1377-87 (2014)


Article DOI: 10.1074/jbc.M113.510743
BindingDB Entry DOI: 10.7270/Q2M907HX
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM21959
PNG
((2S)-2-amino-5-carbamimidamidopentanoic acid | ARG...)
Show SMILES N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 7.00E+3n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to truncated iNOS construct (1-490) by spectral assay


J Med Chem 51: 924-31 (2008)


Article DOI: 10.1021/jm701119v
BindingDB Entry DOI: 10.7270/Q2639QMP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM21959
PNG
((2S)-2-amino-5-carbamimidamidopentanoic acid | ARG...)
Show SMILES N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 7.00E+3n/an/an/an/an/a



University of Utrecht

Curated by ChEMBL


Assay Description
Binding affinity to iNOS with heme domain construct (unknown origin) assessed as spectral binding constant by spectral assay


Bioorg Med Chem Lett 19: 1758-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.076
BindingDB Entry DOI: 10.7270/Q2P55NC7
More data for this
Ligand-Target Pair
LysP-related transporter STM2200 (STM2200)


(Salmonella typhimurium)
BDBM217368
PNG
((2R)-2,6-diaminohexanoic acid | D-Lysine)
Show SMILES NCCCC[C@@H](N)C(O)=O
Show InChI InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 1.80E+6n/an/an/a5.920



Max Planck Institute of Biophysics



Assay Description
ITC measurements were carried out at 20 C with a VP-ITC calorimeter (GE Healthcare, MicroCal, Inc.) consisting of a 1.45-ml reaction cell. STM2200 i...


J Biol Chem 289: 1377-87 (2014)


Article DOI: 10.1074/jbc.M113.510743
BindingDB Entry DOI: 10.7270/Q2M907HX
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
LysP-related transporter STM2200 (STM2200)

(Salmonella typhimurium)
BDBM217367
JPEG
((2S)-2,6-diaminohexanoic acid | L-Lysine)
GoogleScholar
DrugBank
KEGG
PC cid
PC sid
-23.6-4698.40n/a5.9020



Max Planck Institute of Biophysics





J Biol Chem 289: 1377-87 (2014)

LysP-related transporter STM2200 (STM2200)

(Salmonella typhimurium)
BDBM217368
JPEG
((2R)-2,6-diaminohexanoic acid | D-Lysine)
GoogleScholar
KEGG
PC cid
PC sid
PDB
-16.6-3225.40n/a5.9020



Max Planck Institute of Biophysics





J Biol Chem 289: 1377-87 (2014)

LysP-related transporter STM2200 (STM2200)

(Salmonella typhimurium)
BDBM21959
JPEG
((2S)-2-amino-5-carbamimidamidopentanoic acid | ARG...)
GoogleScholar
CHEBI
MMDB
PC cid
PC sid
n/an/a160n/a5.9044.5



Max Planck Institute of Biophysics





J Biol Chem 289: 1377-87 (2014)

LysP-related transporter STM2200 (STM2200)

(Salmonella typhimurium)
BDBM217367
JPEG
((2S)-2,6-diaminohexanoic acid | L-Lysine)
GoogleScholar
DrugBank
KEGG
PC cid
PC sid
n/an/a210n/a5.9050.5



Max Planck Institute of Biophysics





J Biol Chem 289: 1377-87 (2014)