UCSF

ZINC20233084

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2008 24 No

Popular Name: Xanthylic acid Xanthylic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 25899-70-1 , 523-98-8

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) -2.39 -6.72 -194.45 3 13 -3 209 361.183 4 ↓
Mid Mid (pH 6-8) -2.39 -7.88 -94.52 4 13 -2 206 362.191 4 ↓
Lo Low (pH 4.5-6) -2.84 -5.84 -52.03 5 13 -1 203 363.199 4 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links 5NTD_PSEAE; EMP2_HUMAN; EMP2_MOUSE; GUAA1_BACTN; GUAA2_BACTN; GUAAA_ARCFU; GUAAA_HALMA; GUAAA_HALSA; GUAAA_HALWD; GUAAA_IGNH4; GUAAA_META3; GUAAA_METAC; GUAAA_METB6; GUAAA_METBF; GUAAA_METBU; GUAAA_METHJ; GUAAA_METJA; GUAAA_METKA; GUAAA_METM5; GUAAA_METM6 ChEBI
Patent Database Links EP1767201; EP1806134; US2007218112 ChEBI
Reactome Database Links REACT_1488; REACT_150195; REACT_628 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PYRF-1-F Orotidine Phosphate Decarboxylase (cluster #1 Of 1), Fungal Fungi 400 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PYRF_YEAST P03962 Orotidine Phosphate Decarboxylase, Yeast 400 0.37 Binding ≤ 1μM
PYRF_YEAST P03962 Orotidine Phosphate Decarboxylase, Yeast 400 0.37 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
De novo synthesis of GMP
Metabolism of nucleotides
Purine ribonucleoside monophosphate biosynthesis

Reactome Annotations from Targets (via Uniprot)

Description Species
Pyrimidine biosynthesis

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