UCSF

ZINC12494489

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 28 Yes

Popular Name: cholecalciferol cholecalciferol

Find On: PubMed — Wikipedia — Google

CAS Number: 67-97-0

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) 7.68 13.59 -2.14 1 1 0 20 384.648 6 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 83-87? Alfa-Aesar
Melting_Point 83-87° Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-1-E Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 890 0.30 Binding ≤ 1μM
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 890 0.30 Binding ≤ 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% )