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PDB code 4STD

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
Scytalone dehydratase

  (163/163 = 100%)
(Magnaporthe grisea)
BDBM50078284
PNG
(CHEMBL38912 | N-[(R)-1-(4-Bromo-phenyl)-ethyl]-5-f...)
Show SMILES C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1
Show InChI InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
MMDB
PDB
Article
PubMed
0.0460n/an/an/an/an/an/an/an/a



Stine-Haskell Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards SD (Scytalone dehydratase) against the rice pathogen Magnaporthe grisea


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

  (163/163 = 100%)
(Magnaporthe grisea)
BDBM50078284
PNG
(CHEMBL38912 | N-[(R)-1-(4-Bromo-phenyl)-ethyl]-5-f...)
Show SMILES C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1
Show InChI InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
MMDB
PDB
Article
PubMed
47n/an/an/an/an/an/an/an/a



Stine-Haskell Research Center

Curated by ChEMBL


Assay Description
Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea


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

  (163/163 = 100%)
(Magnaporthe grisea)
BDBM50078284
PNG
(CHEMBL38912 | N-[(R)-1-(4-Bromo-phenyl)-ethyl]-5-f...)
Show SMILES C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1
Show InChI InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
MMDB
PDB
Article
PubMed
47n/an/an/an/an/an/an/an/a



Stine-Haskell Research Center

Curated by ChEMBL


Assay Description
Inhibition of scytalone dehydratase purified from Magnaporthe grisea


Citation and Details
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