UCSF

ZINC00391789

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 12 Yes

Popular Name: 7-Methylxanthine 7-Methylxanthine

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CAS Number: 552-62-5

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) -1.02 1.03 -10.98 2 6 0 84 166.14 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point >300? Alfa-Aesar
Melting_Point >300° Alfa-Aesar
UniProt Database Links CCS1_COFAR; CTS2_COFAR; DXMT1_COFAR; DXMT1_COFCA; MXMT1_COFAR; MXMT2_COFAR; NDMA_PSEPU; NDMB_PSEPU; NDMC_PSEDT; TCS1_CAMSI; TCS2_CAMSI ChEBI
Patent Database Links GB2185376; US2005038046; US2005148067; US2007142417; US2007185213; WO2005113544; WO2006076318 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GUAD-1-E Guanine Deaminase (cluster #1 Of 1), Eukaryotic Eukaryotes 5550 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GUAD_HUMAN Q9Y2T3 Guanine Deaminase, Human 5550 0.61 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine catabolism

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

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