UCSF

ZINC13676490

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 34 Yes

Popular Name: 1-[(2-fluoro-4-pyridyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonyl-indoline-2,3-dione 1-[(2-fluoro-4-pyridyl)methyl]-5…

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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) 2.80 7.73 -25.2 0 8 0 99 481.505 7 ↓

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 29 0.31 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 135 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 29.2 0.31 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 135 0.28 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 29.2 0.31 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 135 0.28 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% )

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