UCSF

ZINC05425464

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 1st, 2006 18 Yes

Popular Name: O6-Benzylguanine O6-Benzylguanine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 19916-73-5 , [19916-73-5]

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) 1.40 5.04 -12.3 3 6 0 90 241.254 3 ↓
Mid Mid (pH 6-8) 1.40 5.96 -34.47 4 6 1 91 242.262 3 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 98.5% APIChem
Indications antinoplastic agent KeyOrganics Bioactives
PUBCHEM_PATENT_ID EP0433897A2; EP0433897B1; EP0521463A2; EP0521463A3; EP0675123A1; EP0777678B1; EP0916674A1; US5064961; US5198583; US5256806; US5306837; US5631259; US5777116; US5808134; US5925756; US6156892 IBM Patent Data
Warnings IRRITANT Matrix Scientific
Boiling_Point n.d. Squarix

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGMT-1-E 6-O-methylguanine-DNA Methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MGMT_HUMAN P16455 6-O-methylguanine-DNA Methyltransferase, Human 100 0.54 Binding ≤ 1μM
MGMT_HUMAN P16455 6-O-methylguanine-DNA Methyltransferase, Human 100 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
DNA Damage Reversal

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