UCSF

ZINC58575808

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 30 No

Popular Name: (3S)-3-[[(2S)-2-isopropyl-4-[2-(2-methyl-1H-indol-3-yl)ethylamino]-4-oxo-butanoyl]amino]-4-oxo-butan (3S)-3-[[(2S)-2-isopropyl-4-[2-(…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 7.88 -51.91 3 8 -1 131 414.482 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.36 Binding ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 1500 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP1_HUMAN P29466 Caspase-1, Human 1.29 0.41 Binding ≤ 1μM
CASP1_MOUSE P29452 Caspase-1, Mouse 13.4 0.37 Binding ≤ 1μM
CASP1_MOUSE P29452 Caspase-1, Mouse 13.4 0.37 Binding ≤ 10μM
CASP1_HUMAN P29466 Caspase-1, Human 1.29 0.41 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 1500 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interleukin-1 processing
NOD1/2 Signaling Pathway
The AIM2 inflammasome
The IPAF inflammasome
The NLRP3 inflammasome

Analogs ( Draw Identity 99% 90% 80% 70% )