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PDB code 2G24

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Renin

  (333/333 = 100%)
(Homo sapiens (human))
BDBM18036
PNG
(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1
Show InChI InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
PDB
MMDB

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UniProtKB/SwissProt

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

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin

  (333/333 = 100%)
(Homo sapiens (human))
BDBM18036
PNG
(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1
Show InChI InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
PDB
MMDB

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antibodypedia
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PC cid
PC sid
PDB
UniChem

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AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 6.56E+3n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin

  (333/333 = 100%)
(Homo sapiens (human))
BDBM18036
PNG
(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1
Show InChI InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
PDB
MMDB

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UniProtKB/SwissProt

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

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 6.60E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Identical Ligands in BindingDB

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BDBM18036
JPEG
(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Renin

(Homo sapiens (human))
DrugBank
MMDB
PC cid
PC sid
PDB
DrugBank
GoogleScholar
KEGG
PDB
-31.48.37-39.75.45728



Pfizer





Anal Biochem 360: 30-40 (2007)


Similar Ligands in BindingDB*

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BDBM18036
JPEG
(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Renin

(Homo sapiens (human))
DrugBank
MMDB
PC cid
PC sid
PDB
DrugBank
GoogleScholar
KEGG
PDB
-31.48.37-39.75.45728



Pfizer





Anal Biochem 360: 30-40 (2007)

Search BindingMOAD for More Affinity Data:

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