UCSF

ZINC28135855

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 24th, 2009 28 No

Popular Name: Suberoylanilide Hydroxamic Acid; (SAHA) Suberoylanilide Hydroxamic Acid;…

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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) 3.31 6.66 -26.15 4 7 0 108 383.448 10 ↓
Hi High (pH 8-9.5) 3.31 7.91 -62.39 3 7 -1 110 382.44 10 ↓

Vendor Notes

Note Type Comments Provided By
MP 160-162o C Indofine
MP 161-162°C Indofine
SOLUBILITY DMSO Indofine

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 590 0.31 Binding ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.31 Binding ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 8170 0.25 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 2690 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 590 0.31 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 550 0.31 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 590 0.31 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 550 0.31 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 2690 0.28 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 8170 0.25 Functional ≤ 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% )

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