UCSF

ZINC01593117

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 15 No

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) 2.03 1.93 -10.73 0 3 0 43 202.209 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-2-E Dual Specificity Protein Phosphatase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.57 Binding ≤ 10μM
DUS6-1-E Dual Specificity Protein Phosphatase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1350 0.55 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 270 0.61 Binding ≤ 10μM
PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 370 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP2_HUMAN P30305 Dual Specificity Phosphatase Cdc25B, Human 270 0.61 Binding ≤ 1μM
DUS1_MOUSE P28563 Dual Specificity Protein Phosphatase 1, Mouse 820 0.57 Binding ≤ 1μM
MPIP2_HUMAN P30305 Dual Specificity Phosphatase Cdc25B, Human 270 0.61 Binding ≤ 10μM
DUS1_MOUSE P28563 Dual Specificity Protein Phosphatase 1, Mouse 820 0.57 Binding ≤ 10μM
DUS6_RAT Q64346 Dual Specificity Protein Phosphatase 6, Rat 1350 0.55 Binding ≤ 10μM
PTPRC_HUMAN P08575 Leukocyte Common Antigen, Human 2000 0.53 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 370 0.60 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin B2 mediated events
ERKs are inactivated
Other semaphorin interactions
Phosphorylation of CD3 and TCR zeta chains

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