UCSF

ZINC03873635

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 14 No

Popular Name: Suberohydroxamic Acid Suberohydroxamic Acid

Find On: PubMed — Wikipedia — Google

CAS Number: 38937-66-5

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) 0.45 -0.54 -22.78 4 6 0 99 204.226 7 ↓
Hi High (pH 8-9.5) 0.45 0.67 -63.15 3 6 -1 101 203.218 7 ↓
Hi High (pH 8-9.5) 0.45 1.88 -111.59 2 6 -2 104 202.21 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B1WBY8-1-E Histone Deacetylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1150 0.59 Binding ≤ 10μM
HDAC1-3-E Histone Deacetylase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1150 0.59 Binding ≤ 10μM
HDAC2-4-E Histone Deacetylase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 29 0.75 Binding ≤ 10μM
HDAC3-2-E Histone Deacetylase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 1150 0.59 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 1150 0.59 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 9500 0.50 Binding ≤ 10μM
HDAC6-2-E Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.78 Binding ≤ 10μM
HDAC7-3-E Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic Eukaryotes 1150 0.59 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 950 0.60 Binding ≤ 10μM
Q5RJZ2-1-E Histone Deacetylase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1150 0.59 Binding ≤ 10μM
Q94F81-1-E Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
Q99P97-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1150 0.59 Binding ≤ 10μM
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 2239 0.56 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 19 0.77 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 29 0.75 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 125 0.69 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 14.5 0.78 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 950 0.60 Binding ≤ 1μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 320 0.65 Binding ≤ 1μM
HDAC1_RAT Q4QQW4 Histone Deacetylase 1, Rat 1150 0.59 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 19 0.77 Binding ≤ 10μM
B1WBY8_RAT B1WBY8 Histone Deacetylase 2, Rat 1150 0.59 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 29 0.75 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 125 0.69 Binding ≤ 10μM
HDAC3_RAT Q6P6W3 Histone Deacetylase 3, Rat 1150 0.59 Binding ≤ 10μM
HDAC4_RAT Q99P99 Histone Deacetylase 4, Rat 1150 0.59 Binding ≤ 10μM
Q5RJZ2_RAT Q5RJZ2 Histone Deacetylase 5, Rat 1150 0.59 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 9500 0.50 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 14.5 0.78 Binding ≤ 10μM
Q99P97_RAT Q99P97 Histone Deacetylase 6, Rat 1150 0.59 Binding ≤ 10μM
HDAC7_RAT Q99P96 Histone Deacetylase 7, Rat 1150 0.59 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 950 0.60 Binding ≤ 10μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 320 0.65 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1513.56125 0.58 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Circadian Clock
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
PPARA activates gene expression
Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp
repression of WNT target genes
REV-ERBA represses gene expression
RNA Polymerase I Transcription Initiation
RORA activates circadian gene expression
SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription
Transcriptional activation of mitochondrial biogenesis
Transcriptional regulation of white adipocyte differentiation

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