UCSF

ZINC22916765

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 29 No

Popular Name: PAC 1 PAC 1

Find On: PubMed — Wikipedia — Google

CAS Numbers: 315183-21-2 , [315183-21-2]

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) 3.22 7.96 -43.98 3 6 1 69 393.511 8 ↓
Mid Mid (pH 6-8) 3.22 8.03 -42.75 3 6 1 69 393.511 8 ↓
Mid Mid (pH 6-8) 3.22 5.76 -13.9 2 6 0 68 392.503 8 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0557451B1; EP0558645A1; EP0617705A1; EP0617705B1; EP0629407A2; EP0629407A3; EP0668355A1; EP0668355B1; EP0742827A1; EP0798378A2; EP0798378A3; EP0839055A1; EP0908780A1; EP0920627A1; EP0977579A1; EP0982854A2; EP0996719A1; EP1012334A1; EP1017697A1; EP102344 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 920 0.29 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 220 0.32 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 220 0.32 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 4500 0.26 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

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