UCSF

ZINC72117104

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2012 42 No

Popular Name: (3S)-2-[(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methyl-pentanoyl]-7-[2-(hydroxyamino)-2-oxo-ethoxy]- (3S)-2-[(2S,3S)-2-(3,3-dimethylb…

Find On: PubMed — Wikipedia — Google

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) 3.42 9.27 -30.73 4 11 0 146 582.698 12 ↓
Hi High (pH 8-9.5) 3.42 10.48 -67.65 3 11 -1 149 581.69 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 56 0.24 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 146 0.23 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 3470 0.18 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3200 0.18 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 830 0.20 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 770 0.20 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 580 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 56 0.24 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 146 0.23 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 56 0.24 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 146 0.23 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 770 0.20 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 3470 0.18 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3200 0.18 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 580 0.21 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 830 0.20 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
HDACs deacetylate histones
HSF1 activation
NOTCH1 Intracellular Domain Regulates Transcription

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

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