UCSF

ZINC22010649

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 26 No

Popular Name: (E)-N-Hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)acrylamide (E)-N-Hydroxy-3-(4-(((2-(2-methy…

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CAS Numbers: 404950-80-7 , [404950-80-7]

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) 3.19 6.33 -22.79 4 5 0 77 349.434 7 ↓
Ref Reference (pH 7) 3.37 5.51 -52.21 5 5 1 85 350.442 7 ↓
Hi High (pH 8-9.5) 3.19 7.58 -62.39 3 5 -1 80 348.426 7 ↓
Mid Mid (pH 6-8) 3.19 7.75 -66.77 5 5 1 82 350.442 7 ↓
Mid Mid (pH 6-8) 3.37 4.15 -8.88 4 5 0 81 349.434 7 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Target HDAC Selleck Chemicals

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 31 0.40 Binding ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.45 Binding ≤ 10μM
HDAC1-2-E Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.34 Binding ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.38 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic Eukaryotes 4550 0.29 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 22 0.41 Binding ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3200 0.30 Binding ≤ 10μM
Q9XYC7-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 21 0.41 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 24 0.41 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 48 0.39 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 35 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9XYC7_PLAFA Q9XYC7 Histone Deacetylase, Plafa 1.8 0.47 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1 0.48 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 31 0.40 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 3.5 0.46 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 0.65 0.49 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1.1 0.48 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 0.6 0.50 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 0.7 0.49 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 0.7 0.49 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 2.3 0.47 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 105 0.38 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 1.2 0.48 Binding ≤ 1μM
Q9XYC7_PLAFA Q9XYC7 Histone Deacetylase, Plafa 1.8 0.47 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1 0.48 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 31 0.40 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 3.5 0.46 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 0.65 0.49 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1.1 0.48 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 0.6 0.50 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 0.7 0.49 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 0.7 0.49 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 2.3 0.47 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 105 0.38 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 1.2 0.48 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 35 0.40 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 48 0.39 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 24 0.41 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 21 0.41 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% )