UCSF

ZINC18207290

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2008 17 No

Popular Name: Cimetidine Cimetidine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 51481-61-9 , 70059-30-2

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) 0.14 8.95 -14.19 3 6 0 89 252.347 7 ↓
Mid Mid (pH 6-8) 0.14 9.41 -42.45 4 6 1 90 253.355 7 ↓

Vendor Notes

Note Type Comments Provided By
biological_use . ZereneX Building Blocks
biological_use Anti-HIV IBScreen Bioactives
Patent Database Links EP1438962; EP1611901; EP1629835; EP1731141; EP1832287; EP1880717; EP1897556; EP1952802; GB2120938; US2005101642; US2005119338; US2005261242; US2006173045; US2007015780; US2007178155; US2007190188; US2007196396; US2007196504; US2007207222; US2007219221; US ChEBI
mechanism Hepatic monooxygenase inhibitor IBScreen Bioactives
mechanism Histamine ZereneX Building Blocks
mechanism Histamine H2 receptor antagonist IBScreen Bioactives IBScreen Bioactives
UniProt Database Links HRH3_HUMAN; HRH4_HUMAN; S226A_XENLA; S22A1_BOVIN; S22A1_HUMAN; S22A1_MOUSE; S22A1_PIG; S22A1_RABIT; S22A1_RAT; S22A2_HUMAN; S22A2_MOUSE; S22A2_PIG; S22A2_PONAB; S22A2_RABIT; S22A2_RAT; S22A4_RAT; S22A6_BOVIN; S22A6_DANRE; S22A6_HUMAN; S22A6_MACFA; S22A6_M ChEBI
Reactome Database Links REACT_20650; REACT_22250; REACT_22283; REACT_22327 ChEBI
biological_use Used to treat peptic ulcers, duodenal ulcers, gastrointestinal bleeding and gastrooesophageal reflux disease IBScreen Bioactives IBScreen Bioactives
Purity USP24 APIChem

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Organic anion transport
Organic cation transport
Transport of glucose and other sugars, bile salts and organic acids, metal ions

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

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