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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 439.5
BDBM50092900

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
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
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50092900
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-ethyl-phenylsu...)
Show SMILES CCc1ccccc1Sc1ccc(\C=C\C(=O)N2CCN(CC2)C(C)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C23H25N3O4S/c1-3-19-6-4-5-7-21(19)31-22-10-8-18(16-20(22)26(29)30)9-11-23(28)25-14-12-24(13-15-25)17(2)27/h4-11,16H,3,12-15H2,1-2H3/b11-9+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 65n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the interaction between integrin LFA-1 and its adhesion partner ICAM-1 in a time-resolved fluorescent LFA-1/ICAM-1 biochemical inter...


J Med Chem 43: 4025-40 (2000)


Article DOI: 10.1021/jm0002782
BindingDB Entry DOI: 10.7270/Q22Z14S7
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50092900
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-ethyl-phenylsu...)
Show SMILES CCc1ccccc1Sc1ccc(\C=C\C(=O)N2CCN(CC2)C(C)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C23H25N3O4S/c1-3-19-6-4-5-7-21(19)31-22-10-8-18(16-20(22)26(29)30)9-11-23(28)25-14-12-24(13-15-25)17(2)27/h4-11,16H,3,12-15H2,1-2H3/b11-9+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated for its ability to block the adherence of JY-8 cells to immobilized ICAM-1.


J Med Chem 43: 4025-40 (2000)


Article DOI: 10.1021/jm0002782
BindingDB Entry DOI: 10.7270/Q22Z14S7
More data for this
Ligand-Target Pair