UCSF

ZINC00895186

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 15 Yes

Popular Name: L-KYNURENINE L-KYNURENINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 13441-51-5 , 19185-26-3 , 2126-91-2 , 2922-83-0 , 343-65-7 , [16055-80-4] , [2922-83-0] , [343-65-7]

Other Names:

(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

(2S)-4-(2-aminophenyl)-2-ammonio-4-oxobutanoate; L-kynurenine

(alphaS)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate; (alphaS)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid; (S)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate; (S)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid; 3-(3-

(alphaS)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate;(alphaS)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid;(S)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate;(S)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid;3-(3-Hydr

(R)-2-Amino-4-(2-aminophenyl)-4-oxobutanoicacid

(R)-2-Amino-4-(2-aminophenyl)-4-oxobutanoicacidsulfuricacid(1:1)

(S)-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid

(S)-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid compound with sulfuric acid (1:1)

(S)-2-Amino-4-(2-aminophenyl)-4-oxobutanoicacid

(S)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate;(S)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid;(alphaS)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate;(alphaS)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid;3-(3-Hydr

(S)-alpha,2-Diamino-gamma-oxobenzenebutanoic acid; Benzenebutanoic acid, alpha,2-diamino-gamma-oxo-, (S)-, sulfate (1:1); Kynurenine sulfate; Kynurenine sulfate, L-; LS-29337

2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid

2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid compound with sulfuric acid (1:1)

3-Anthraniloyl-DL-alanine

3-Anthraniloyl-L-alanine; 343-65-7; Kynurenine, L-; L-Kynurenine; bmse000172

3-Anthraniloylalanine; 343-65-7; C01718; Kynurenine

343-65-7; L-kynurenine; kynurenine

Benzenebutanoic acid, a,2-diamino-g-oxo-, (aS)-

CHEBI:13129; CHEBI:43628; CHEBI:6258; CHEBI:21346

DL-2-Amino-3-(2-aminobenzoyl)propionic acid

DL-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid

Dl-kynurenine

DL-KYNURENINE SULFATE SALT

DL-Kynurenine, free base

kynureninate

kynurenine

L-2-Amino-3-(2-aminobenzoyl)propionic acid

L-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid

L-2-Amino-4-[2-Aminophenyl]-4-Oxobutanoic Acid

L-Kynurenine free base

L-Kynurenine Hydrate

L-Kynurenine sulfate salt

L-kynurenine zwitterion

L-Kynurenine, free base

MFCD00025194

MFCD00039104

MFCD00067564

MFCD00069912

QA-6733

QB-6082

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -2.18 2.18 -31.48 5 5 0 111 208.217 4 ↓
Hi High (pH 8-9.5) -2.18 1.83 -44.72 4 5 -1 109 207.209 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.67e+00 g/l DrugBank-experimental
UniProt Database Links 3HAO1_ASPCL; 3HAO1_ASPFC; 3HAO1_ASPFU; 3HAO1_ASPOR; 3HAO2_ASPCL; 3HAO2_ASPFC; 3HAO2_ASPFU; 3HAO2_ASPOR; 3HAO_ASHGO; 3HAO_ASPNC; 3HAO_ASPTN; 3HAO_BACAH; 3HAO_BACC1; 3HAO_BACC3; 3HAO_BOVIN; 3HAO_BURCJ; 3HAO_BURPP; 3HAO_BURS3; 3HAO_CAEBR; 3HAO_CAEEL; 3HAO_CA ChEBI
Purity 95% Fluorochem
Purity 98% Fluorochem
Reactome Database Links REACT_1804; REACT_25131; REACT_25310; REACT_25349; REACT_927 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KYNU-1-E Kynureninase (cluster #1 Of 1), Eukaryotic Eukaryotes 4280 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KYNU_HUMAN Q16719 Kynureninase, Human 4280 0.50 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Abnormal metabolism in phenylketonuria
Tryptophan catabolism

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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