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BDBM50058530 (S)-3-{[(1S,9S)-9-(2-Fluoro-benzoylamino)-6,10-dioxo-octahydro-pyridazino[1,2-a][1,2]diazepine-1-carbonyl]-amino}-4-oxo-butyric acid::CHEMBL299288

SMILES: OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1ccccc1F)C=O

InChI Key: InChIKey=KXAUXHBXAIZBIR-RCBQFDQVSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50058530   
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
Caspase-1


(Homo sapiens (Human))
BDBM50058530
PNG
((S)-3-{[(1S,9S)-9-(2-Fluoro-benzoylamino)-6,10-dio...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1ccccc1F)C=O
Show InChI InChI=1S/C21H23FN4O7/c22-14-5-2-1-4-13(14)19(31)24-15-7-8-17(28)25-9-3-6-16(26(25)21(15)33)20(32)23-12(11-27)10-18(29)30/h1-2,4-5,11-12,15-16H,3,6-10H2,(H,23,32)(H,24,31)(H,29,30)/t12-,15-,16-/m0/s1
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MMDB

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UniProtKB/SwissProt

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Patents

Article
PubMed
1n/an/an/an/an/an/an/an/a



Sanofi Winthrop Inc.

Curated by ChEMBL


Assay Description
Reversible Inhibition constants of the compound against IL-1 beta converting enzyme (ICE)


J Med Chem 40: 1941-6 (1997)


Article DOI: 10.1021/jm9701637
BindingDB Entry DOI: 10.7270/Q2CC0ZSQ
More data for this
Ligand-Target Pair