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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

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CHEMBL
MMDB
PC cid
PC sid
PDB
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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


Bioorg Med Chem Lett 10: 23-6 (2000)

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
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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


Bioorg Med Chem Lett 9: 1607-12 (1999)

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


Bioorg Med Chem Lett 9: 1613-8 (1999)

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