| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 18th, 2008 | 32 | Yes |
Popular Name: 4-amino-5-(3,4,5-trimethoxyphenyl)-4H-[1,2,4]TRIAZOLE-3-thiol 4-amino-5-(3,4,5-trimethoxypheny…
(5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL
| 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) | 3.16 | 6.48 | -44.84 | 5 | 8 | 1 | 111 | 428.52 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.16 | 6.46 | -72.13 | 4 | 8 | 0 | 109 | 427.512 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.65 | 6.17 | -94.89 | 5 | 8 | 1 | 110 | 428.52 | 4 | ↓ |
| Mid Mid (pH 6-8) | 3.65 | 6.71 | -88.12 | 6 | 8 | 2 | 112 | 429.528 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.65 | 6.36 | -185.45 | 7 | 8 | 3 | 109 | 430.536 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.80e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK7-1-E | Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 56 | 0.32 | Binding ≤ 10μM |
| CHK1-1-E | Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| Z80877-2-O | NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other | Other | 690 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK7_HUMAN | P50613 | Cyclin-dependent Kinase 7, Human | 56 | 0.32 | Binding ≤ 1μM |
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 0.3 | 0.42 | Binding ≤ 1μM |
| CDK7_HUMAN | P50613 | Cyclin-dependent Kinase 7, Human | 56 | 0.32 | Binding ≤ 10μM |
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 0.3 | 0.42 | Binding ≤ 10μM |
| Z80877 | Z80877 | NCI-H1299 (Non-small Cell Lung Carcinoma) | 690 | 0.27 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex | |
| Cyclin A/B1 associated events during G2/M transition | |
| Cyclin A:Cdk2-associated events at S phase entry | |
| Cyclin D associated events in G1 | |
| Cyclin E associated events during G1/S transition | |
| Dual incision reaction in GG-NER | |
| Dual incision reaction in TC-NER | |
| Formation of HIV elongation complex in the absence of HIV Tat | |
| Formation of HIV-1 elongation complex containing HIV-1 Tat | |
| Formation of incision complex in GG-NER | |
| Formation of RNA Pol II elongation complex | |
| Formation of the Early Elongation Complex | |
| Formation of the HIV-1 Early Elongation Complex | |
| Formation of transcription-coupled NER (TC-NER) repair complex | |
| G2/M DNA damage checkpoint | |
| HIV Transcription Initiation | |
| mRNA Capping | |
| NoRC negatively regulates rRNA expression | |
| RNA Pol II CTD phosphorylation and interaction with CE | |
| RNA Polymerase I Chain Elongation | |
| RNA Polymerase I Promoter Escape | |
| RNA Polymerase I Transcription Initiation | |
| RNA Polymerase I Transcription Termination | |
| RNA Polymerase II HIV Promoter Escape | |
| RNA Polymerase II Pre-transcription Events | |
| RNA Polymerase II Promoter Escape | |
| RNA Polymerase II Transcription Elongation | |
| RNA Polymerase II Transcription Initiation | |
| RNA Polymerase II Transcription Initiation And Promoter Clearance | |
| RNA Polymerase II Transcription Pre-Initiation And Promoter Opening | |
| Signaling by SCF-KIT | |
| Tat-mediated elongation of the HIV-1 transcript | |
| Transcription of the HIV genome | |
| Ubiquitin Mediated Degradation of Phosphorylated Cdc25A |
No pre-computed analogs available. Try a structural similarity search.