UCSF

ZINC00967487

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 5th, 2004 11 Yes

Popular Name: 3-PHENYLTHIOPHENE 3-PHENYLTHIOPHENE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2404-87-7 , [2404-87-7]

Other Names:

MFCD00114997

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) 3.32 1.14 -3.46 0 0 0 0 160.241 1 ↓

Vendor Notes

Note Type Comments Provided By
BP 256 TCI
MP 91 TCI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-4-E Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic Eukaryotes 3300 0.70 ADME/T ≤ 10μM
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9700 0.64 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 3300 0.70 ADME/T ≤ 10μM
CP2E1_HUMAN P05181 Cytochrome P450 2E1, Human 9700 0.64 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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

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