UCSF

ZINC28655636

Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 38 No

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) 3.58 6.18 -70.45 8 9 1 155 519.622 13
Mid Mid (pH 6-8) 3.58 5.85 -33.55 7 9 0 154 518.614 13

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic Eukaryotes 42 0.27 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 37 0.27 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 205 0.25 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.30 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 2060 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 36.9 0.27 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 42.1 0.27 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 205 0.25 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 9 0.30 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 36.9 0.27 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 42.1 0.27 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 205 0.25 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 9 0.30 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 2060 0.21 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
HSF1 activation
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% )