UCSF

ZINC05162062

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 23rd, 2006 18 Yes

Popular Name: 5-fluoro-3-[2-(4-pyridyl)vinyl]-1H-indole 5-fluoro-3-[2-(4-pyridyl)vinyl]-…

Find On: PubMed — Wikipedia — Google

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) 2.34 7.77 -9.52 1 2 0 29 238.265 2 ↓
Lo Low (pH 4.5-6) 2.34 8.06 -36.36 2 2 1 30 239.273 2 ↓

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 40 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
T23O_RAT P21643 Tryptophan 2,3-dioxygenase, Rat 40 0.58 Binding ≤ 1μM
T23O_RAT P21643 Tryptophan 2,3-dioxygenase, Rat 40 0.58 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.