| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 24th, 2010 | 27 | No |
Popular Name: (E)-3-[2-[2-(2-methyl-1H-indol-3-yl)ethyl]isoindolin-5-yl]prop-2-enehydroxamic (E)-3-[2-[2-(2-methyl-1H-indol-3…
| 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) | 3.00 | 9.22 | -56.93 | 4 | 5 | 1 | 70 | 362.453 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.00 | 7.9 | -59.03 | 2 | 5 | -1 | 71 | 360.437 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.00 | 6.67 | -17.51 | 3 | 5 | 0 | 68 | 361.445 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HDAC1-2-E | Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 27 | 0.39 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 4800 | 0.28 | Binding ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 42 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HDAC1_HUMAN | Q13547 | Histone Deacetylase 1, Human | 26 | 0.39 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 4800 | 0.28 | Binding ≤ 10μM |
| HDAC1_HUMAN | Q13547 | Histone Deacetylase 1, Human | 26 | 0.39 | Binding ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 41 | 0.38 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| 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 | |
| NoRC negatively regulates rRNA expression | |
| NOTCH1 Intracellular Domain Regulates Transcription | |
| p75NTR negatively regulates cell cycle via SC1 | |
| repression of WNT target genes | |
| RNA Polymerase I Transcription Initiation | |
| SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription | |
| Voltage gated Potassium channels |
