UCSF

ZINC06096446

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2006 18 No

Popular Name: 6-Benzyloxy-5-nitroso-pyrimidine-2,4-diamine 6-Benzyloxy-5-nitroso-pyrimidine…

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CAS Number: 101724-61-2

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) 1.24 2.18 -12.14 4 7 0 116 245.242 4 ↓

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 130 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MGMT_HUMAN P16455 6-O-methylguanine-DNA Methyltransferase, Human 130 0.54 Binding ≤ 1μM
MGMT_HUMAN P16455 6-O-methylguanine-DNA Methyltransferase, Human 130 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
DNA Damage Reversal

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

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