UCSF

ZINC72108665

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2012 17 Yes

Popular Name: (E)-3-(2-(1H-TETRAZOL-5-YL)VINYL)-6-FLUORO-1H-INDOLE (E)-3-(2-(1H-TETRAZOL-5-YL)VINYL…

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CAS Number: 1316695-35-8

Other Names:

MFCD26097257

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) 1.84 4.34 -41.35 1 5 -1 69 228.21 2 ↓
Lo Low (pH 4.5-6) 1.84 4.35 -9.76 2 5 0 70 229.218 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
T23O-1-E Tryptophan 2,3-dioxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
T23O_MOUSE P48776 Tryptophan 2,3-dioxygenase, Mouse 2000 0.47 Binding ≤ 10μM
T23O_HUMAN P48775 Tryptophan 2,3-dioxygenase, Human 5600 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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

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