UCSF

ZINC13676453

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 27 Yes

Popular Name: 5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindoline-2,3-dione 5-[(2S)-2-(phenoxymethyl)pyrroli…

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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) 2.19 4.3 -14.19 1 7 0 97 386.429 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP1001933A1; WO1999006367A1; WO1999065451A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 16.9 0.40 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 294 0.34 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 16.9 0.40 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 294 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of caspases through apoptosome-mediated cleavage
Activation of DNA fragmentation factor
Apoptotic cleavage of cell adhesion proteins
Apoptotic cleavage of cellular proteins
Caspase-mediated cleavage of cytoskeletal proteins
Degradation of the extracellular matrix
NADE modulates death signalling
Role of DCC in regulating apoptosis
Signaling by Hippo
SMAC binds to IAPs
SMAC-mediated dissociation of IAP:caspase complexes
Stimulation of the cell death response by PAK-2p34

Rings

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