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Compile Data Set for Download or QSAR

Found 2 hits from DuPont Central Research and Development   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Scytalone dehydratase


(Magnaporthe grisea)
BDBM50086743
PNG
(CHEMBL358101 | N-(2,5-Difluoro-phenyl)-4-{3-[(E)-(...)
Show SMILES Fc1ccc(F)c(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3)cc2)c1
Show InChI InChI=1S/C22H17F2N3O3S2/c23-16-7-12-19(24)20(14-16)27-32(29,30)18-10-8-17(9-11-18)25-22(31)26-21(28)13-6-15-4-2-1-3-5-15/h1-14,27H,(H2,25,26,28,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.40n/an/an/an/an/an/an/an/a



DuPont Central Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibition constant against scytalone dehydratase (SD)


Bioorg Med Chem Lett 10: 491-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00037-8
BindingDB Entry DOI: 10.7270/Q2D799ND
More data for this
Ligand-Target Pair
Scytalone dehydratase


(Magnaporthe grisea)
BDBM50086741
PNG
(((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)E...)
Show SMILES CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
30n/an/an/an/an/an/an/an/a



DuPont Central Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibition constant against scytalone dehydratase (SD)


Bioorg Med Chem Lett 10: 491-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00037-8
BindingDB Entry DOI: 10.7270/Q2D799ND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)