| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 2nd, 2012 | 26 | No |
Popular Name: (E)-3-[1-[2-(ethylamino)ethyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enehydroxamic (E)-3-[1-[2-(ethylamino)ethyl]-2…
None
| 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) | 2.75 | 8.29 | -67.89 | 4 | 6 | 1 | 84 | 357.478 | 10 | ↓ |
| Hi High (pH 8-9.5) | 2.75 | 9.52 | -101.27 | 3 | 6 | 0 | 87 | 356.47 | 10 | ↓ |
| Lo Low (pH 4.5-6) | 2.75 | 8.6 | -120.85 | 5 | 6 | 2 | 85 | 358.486 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HDA10-1-E | Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 18 | 0.42 | Binding ≤ 10μM |
| HDA11-1-E | Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9 | 0.43 | Binding ≤ 10μM |
| HDAC1-2-E | Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 8 | 0.44 | Binding ≤ 10μM |
| HDAC2-1-E | Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 9 | 0.43 | Binding ≤ 10μM |
| HDAC3-1-E | Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 16 | 0.42 | Binding ≤ 10μM |
| HDAC4-1-E | Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2 | 0.47 | Binding ≤ 10μM |
| HDAC5-1-E | Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.46 | Binding ≤ 10μM |
| HDAC6-1-E | Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4 | 0.45 | Binding ≤ 10μM |
| HDAC7-1-E | Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 12 | 0.43 | Binding ≤ 10μM |
| HDAC8-1-E | Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 55 | 0.39 | Binding ≤ 10μM |
| HDAC9-1-E | Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.44 | Binding ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 160 | 0.37 | Functional ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 660 | 0.33 | Functional ≤ 10μM |
| Z81034-6-O | A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other | Other | 200 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HDAC1_HUMAN | Q13547 | Histone Deacetylase 1, Human | 21 | 0.41 | Binding ≤ 1μM |
| HDA10_HUMAN | Q969S8 | Histone Deacetylase 10, Human | 18 | 0.42 | Binding ≤ 1μM |
| HDA11_HUMAN | Q96DB2 | Histone Deacetylase 11, Human | 8.8 | 0.43 | Binding ≤ 1μM |
| HDAC2_HUMAN | Q92769 | Histone Deacetylase 2, Human | 8.6 | 0.43 | Binding ≤ 1μM |
| HDAC3_HUMAN | O15379 | Histone Deacetylase 3, Human | 16 | 0.42 | Binding ≤ 1μM |
| HDAC4_HUMAN | P56524 | Histone Deacetylase 4, Human | 2.4 | 0.46 | Binding ≤ 1μM |
| HDAC5_HUMAN | Q9UQL6 | Histone Deacetylase 5, Human | 3.1 | 0.46 | Binding ≤ 1μM |
| HDAC6_HUMAN | Q9UBN7 | Histone Deacetylase 6, Human | 4 | 0.45 | Binding ≤ 1μM |
| HDAC7_HUMAN | Q8WUI4 | Histone Deacetylase 7, Human | 12 | 0.43 | Binding ≤ 1μM |
| HDAC8_HUMAN | Q9BY41 | Histone Deacetylase 8, Human | 55 | 0.39 | Binding ≤ 1μM |
| HDAC9_HUMAN | Q9UKV0 | Histone Deacetylase 9, Human | 5.7 | 0.44 | Binding ≤ 1μM |
| HDAC1_HUMAN | Q13547 | Histone Deacetylase 1, Human | 21 | 0.41 | Binding ≤ 10μM |
| HDA10_HUMAN | Q969S8 | Histone Deacetylase 10, Human | 18 | 0.42 | Binding ≤ 10μM |
| HDA11_HUMAN | Q96DB2 | Histone Deacetylase 11, Human | 8.8 | 0.43 | Binding ≤ 10μM |
| HDAC2_HUMAN | Q92769 | Histone Deacetylase 2, Human | 8.6 | 0.43 | Binding ≤ 10μM |
| HDAC3_HUMAN | O15379 | Histone Deacetylase 3, Human | 16 | 0.42 | Binding ≤ 10μM |
| HDAC4_HUMAN | P56524 | Histone Deacetylase 4, Human | 2.4 | 0.46 | Binding ≤ 10μM |
| HDAC5_HUMAN | Q9UQL6 | Histone Deacetylase 5, Human | 3.1 | 0.46 | Binding ≤ 10μM |
| HDAC6_HUMAN | Q9UBN7 | Histone Deacetylase 6, Human | 4 | 0.45 | Binding ≤ 10μM |
| HDAC7_HUMAN | Q8WUI4 | Histone Deacetylase 7, Human | 12 | 0.43 | Binding ≤ 10μM |
| HDAC8_HUMAN | Q9BY41 | Histone Deacetylase 8, Human | 55 | 0.39 | Binding ≤ 10μM |
| HDAC9_HUMAN | Q9UKV0 | Histone Deacetylase 9, Human | 5.7 | 0.44 | Binding ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 200 | 0.36 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 660 | 0.33 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 160 | 0.37 | Functional ≤ 10μM |
| 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 |
