UCSF

ZINC03870237

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 16 No

Popular Name: 3-Phosphoshikimic acid 3-Phosphoshikimic acid

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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) -2.24 -2.09 -215.99 2 8 -3 153 251.107 3 ↓
Mid Mid (pH 6-8) -2.24 -3.32 -113.31 3 8 -2 150 252.115 3 ↓
Lo Low (pH 4.5-6) -2.24 -5.32 -56.42 4 8 -1 147 253.123 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0115673A2; EP0115673B1; EP0293358A2; EP0293358B1; EP0389066A1; EP0389066B1; EP0409815A1; EP0426641A2; EP0426641A3; EP0426641B1; EP0546090B1; EP0550633B1; EP1062354A2; US4535060; US4769061; US4971908; US5094945; US5145783; US5310667; US5312910; US5378619 IBM Patent Data
UniProt Database Links SK1_ARATH; SK1_ORYSJ; SK2_ARATH; SK2_ORYSJ; SK3_ORYSJ; SK_SOLLC ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AROA-1-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #1 Of 2), Bacterial Bacteria 7000 0.45 Binding ≤ 10μM
AROA-1-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #1 Of 2), Bacterial Bacteria 8000 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AROA_ECOLI P0A6D3 5-enolpyruvylshikimate-3-phosphate Synthase, Ecoli 7000 0.45 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Chorismate via Shikimate Pathway

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