| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 1st, 2009 | 34 | No |
Popular Name: 1-methyl-N-[(1S)-1-[5-(2-naphthyl)-1H-imidazol-2-yl]-7-oxo-octyl]piperidine-4-carboxamide 1-methyl-N-[(1S)-1-[5-(2-naphthy…
| 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) | 4.36 | 13.9 | -52.67 | 3 | 6 | 1 | 79 | 461.63 | 10 | ↓ |
| Lo Low (pH 4.5-6) | 4.36 | 14.2 | -99.5 | 4 | 6 | 2 | 81 | 462.638 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HDAC1-1-E | Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 11 | 0.33 | Binding ≤ 10μM |
| HDAC2-1-E | Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 29 | 0.31 | Binding ≤ 10μM |
| HDAC3-1-E | Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 17 | 0.32 | Binding ≤ 10μM |
| HDAC6-1-E | Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.33 | Binding ≤ 10μM |
| Z80682-2-O | A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other | Other | 720 | 0.25 | Functional ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 590 | 0.26 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 300 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HDAC1_HUMAN | Q13547 | Histone Deacetylase 1, Human | 11 | 0.33 | Binding ≤ 1μM |
| HDAC2_HUMAN | Q92769 | Histone Deacetylase 2, Human | 29 | 0.31 | Binding ≤ 1μM |
| HDAC3_HUMAN | O15379 | Histone Deacetylase 3, Human | 17 | 0.32 | Binding ≤ 1μM |
| HDAC6_HUMAN | Q9UBN7 | Histone Deacetylase 6, Human | 10 | 0.33 | Binding ≤ 1μM |
| HDAC1_HUMAN | Q13547 | Histone Deacetylase 1, Human | 11 | 0.33 | Binding ≤ 10μM |
| HDAC2_HUMAN | Q92769 | Histone Deacetylase 2, Human | 29 | 0.31 | Binding ≤ 10μM |
| HDAC3_HUMAN | O15379 | Histone Deacetylase 3, Human | 17 | 0.32 | Binding ≤ 10μM |
| HDAC6_HUMAN | Q9UBN7 | Histone Deacetylase 6, Human | 10 | 0.33 | Binding ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 720 | 0.25 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 590 | 0.26 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 300 | 0.27 | 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 |
