UCSF

ZINC01856315

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 17 No

Popular Name: 2-((2-Hydroxyethyl)thio)-3-methylnaphthalene-1,4-dione 2-((2-Hydroxyethyl)thio)-3-methy…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 103557-35-3 , 19171-18-7 , 59147-84-1 , [59147-84-1]

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) 1.77 -1.58 -7.98 1 3 0 54 248.303 3 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 4560 0.44 Binding ≤ 10μM
Z80118-1-O Detroit 551 (cluster #1 Of 1), Other Other 8170 0.42 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5190 0.44 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5160 0.44 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 5140 0.44 Functional ≤ 10μM
Z80589-2-O WI-38 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 2), Other Other 7370 0.42 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 8400 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 4560 0.44 Binding ≤ 10μM
Z80118 Z80118 Detroit 551 8170 0.42 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 8400 0.42 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5190 0.44 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 5160 0.44 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 5140 0.44 Functional ≤ 10μM
Z80589 Z80589 WI-38 (Embryonic Lung Fibroblast Cells) 7370 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin B2 mediated events
Cyclin E associated events during G1/S transition
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
G0 and Early G1
G1/S-Specific Transcription
p53-Independent DNA Damage Response
Polo-like kinase mediated events
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A

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

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