UCSF

ZINC00121480

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 19 Yes

Popular Name: Triclocarban Triclocarban

Find On: PubMed — Wikipedia — Google

CAS Numbers: 101-20-2 , 3380-34-5 , [3380-34-5]

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) 5.11 7.19 -8.4 2 3 0 41 315.587 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 97% APIChem
Indications antifungal KeyOrganics Bioactives
UniProt Database Links CITM_BACSU; DAF_HUMAN; NOGG_HUMAN; POL_IPHA; SFXN1_HUMAN; SFXN1_RAT; SFXN5_RAT ChEBI
Patent Database Links EP1882480; EP1982689; US2007202177; WO2007097818; WO2007100776 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-1-E Epoxide Hydrolase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.58 Binding ≤ 10μM
P95276-1-B Epoxide Hydrolase (cluster #1 Of 2), Bacterial Bacteria 220 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 13 0.58 Binding ≤ 1μM
P95276_MYCTU P95276 Epoxide Hydrolase, Myctu 220 0.49 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 13 0.58 Binding ≤ 10μM
P95276_MYCTU P95276 Epoxide Hydrolase, Myctu 220 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

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