UCSF

ZINC20269234

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2008 15 No

Popular Name: 3-(6-Fluoro-1H-indol-3-yl)-acrylic acid 3-(6-Fluoro-1H-indol-3-yl)-acryl…

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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) 2.02 5.51 -54.73 1 3 -1 56 204.18 2 ↓
Lo Low (pH 4.5-6) 2.02 4.42 -13.26 2 3 0 53 205.188 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 3000 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
T23O_MOUSE P48776 Tryptophan 2,3-dioxygenase, Mouse 3000 0.52 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.