UCSF

ZINC00039101

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 16 Yes

Popular Name: (S)-2-Amino-3-(1-methyl-1H-indol-3-yl)propanoic acid (S)-2-Amino-3-(1-methyl-1H-indol…

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CAS Numbers: 110117-83-4 , 21339-55-9 , 26988-72-7 , [21339-55-9]

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) -1.01 -1.22 -36.38 3 4 0 72 218.256 3 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
UniProt Database Links CHSAD_CHOCO; TAM_CHOCO; THAL_CHOCO ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 7000 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 6600 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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