UCSF

ZINC49739406

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2010 22 No

Popular Name: NSC 663284 NSC 663284

Find On: PubMed — Wikipedia — Google

CAS Number: 383907-43-5

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) 0.42 1.28 -9.59 0 6 0 72 321.764 3 ↓
Mid Mid (pH 6-8) 0.42 1.17 -10.76 0 6 0 72 321.764 3 ↓
Lo Low (pH 4.5-6) 0.42 3.55 -37.71 1 6 1 73 322.772 3 ↓
Lo Low (pH 4.5-6) 0.42 3.43 -47.28 1 6 1 73 322.772 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.48 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 95 0.45 Binding ≤ 10μM
MPIP3-2-E Dual Specificity Phosphatase Cdc25C (cluster #2 Of 2), Eukaryotic Eukaryotes 89 0.45 Binding ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2300 0.36 Functional ≤ 10μM
Z80800-1-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #1 Of 2), Other Other 2500 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 29 0.48 Binding ≤ 1μM
MPIP2_HUMAN P30305 Dual Specificity Phosphatase Cdc25B, Human 210 0.42 Binding ≤ 1μM
MPIP3_HUMAN P30307 Dual Specificity Phosphatase Cdc25C, Human 250 0.42 Binding ≤ 1μM
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 29 0.48 Binding ≤ 10μM
MPIP2_HUMAN P30305 Dual Specificity Phosphatase Cdc25B, Human 210 0.42 Binding ≤ 10μM
MPIP3_HUMAN P30307 Dual Specificity Phosphatase Cdc25C, Human 250 0.42 Binding ≤ 10μM
DUS3_HUMAN P51452 Dual Specificity Protein Phosphatase 3, Human 4000 0.34 Binding ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 2300 0.36 Functional ≤ 10μM
Z80800 Z80800 MIA PaCa-2 (Pancreatic Carcinoma Cells) 2500 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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 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
ERKs are inactivated
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.