UCSF

ZINC58564004

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 42 No

Popular Name: (3S)-5-[[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]oxy]-3-[[(2S)-2-[[(2S)-2-(benzyloxyca (3S)-5-[[(3aS,7aS)-2-oxo-3a,4,5,…

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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) 2.88 9.98 -56.61 3 13 -1 183 587.65 15 ↓

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 3 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP1_HUMAN P29466 Caspase-1, Human 1 0.30 Binding ≤ 1μM
CASP1_HUMAN P29466 Caspase-1, Human 1 0.30 Binding ≤ 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

Rings

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

No pre-computed analogs available. Try a structural similarity search.