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BDBM50036477 2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic acid 4-isopropyl-6-methoxy-1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester::2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic acid 4-isopropyl-6-methoxy-1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester(WIN63759)::CHEMBL114992::WIN-63759

SMILES: COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S2(=O)=O)c(c1)C(C)C

InChI Key: InChIKey=AGROLWZEYXFDEB-UHFFFAOYSA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50036477   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036477
PNG
(2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...)
Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C25H28Cl2N2O8S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(38(20,32)33)14-37-25(31)22-18(26)4-5-19(23(22)27)36-11-8-28-6-9-35-10-7-28/h4-5,12-13,15H,6-11,14H2,1-3H3
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MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0130n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Elastase.


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036477
PNG
(2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...)
Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C25H28Cl2N2O8S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(38(20,32)33)14-37-25(31)22-18(26)4-5-19(23(22)27)36-11-8-28-6-9-35-10-7-28/h4-5,12-13,15H,6-11,14H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0130n/an/an/an/an/an/an/an/a



Sterling Winthrop Inc.

Curated by ChEMBL


Assay Description
Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant


J Med Chem 38: 739-44 (1995)


BindingDB Entry DOI: 10.7270/Q2W66JTD
More data for this
Ligand-Target Pair