UCSF

ZINC03925361

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 44 No

Popular Name: C34H42N4O6; Cyclo((S)-gamma-oxo-L-alpha-aminooxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-D-2-piperidinecarbonyl); LS-172860; cyclo((S)-phenylalanyl-(S)-phenylalanyl-(R)-pipecolinyl-(2S,9S)-2-amino-8-oxo-9,10-epoxydecanoyl); trapoxin; trapoxin A C34H42N4O6; Cyclo((S)-gamma-oxo-…

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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) 2.37 -5.66 -23.39 3 10 0 137 602.732 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 820 0.19 Binding ≤ 10μM
Q94F81-1-E Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 820 0.19 Binding ≤ 1μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 10 0.25 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 820 0.19 Binding ≤ 10μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 10 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants
Constitutive Signaling by NOTCH1 PEST Domain Mutants
deactivation of the beta-catenin transactivating complex
Downregulation of SMAD2/3:SMAD4 transcriptional activity
Factors involved in megakaryocyte development and platelet production
formation of the beta-catenin:TCF transactivating complex
G0 and Early G1
HDACs deacetylate histones
NoRC negatively regulates rRNA expression
NOTCH1 Intracellular Domain Regulates Transcription
p75NTR negatively regulates cell cycle via SC1
repression of WNT target genes
RNA Polymerase I Transcription Initiation
SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription

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