UCSF

ZINC03872713

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 10 No

Popular Name: Glyphosate Glyphosate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1071-83-6 , 40465-66-5 , [1071-83-6] , [38641-94-0]

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) -2.84 -0.07 -110.02 2 6 -2 120 167.057 4 ↓
Lo Low (pH 4.5-6) -2.84 -1.18 -47.65 3 6 -1 117 168.065 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.07e+01 g/l DrugBank-experimental
M.P 230 °C Indofine
Purity 95% Fluorochem
UniProt Database Links AB1B_ARATH; GLOX_BACSU; IGRA_PSES2; PHNHY_PSEFL; RBSK_HUMAN; RBSK_MOUSE ChEBI
Therapy herbicide SMDC MicroSource
Notes Inhibits the enzyme EPSPS which is involved in the shikimate pathway Apollo Scientific Bioactives
Patent Database Links US2002016264; US2002058697; US2002168417; US2003078446; US2003176286; US2004018942; US2005054531; US2005221990; US2006069132; US2007197474; US2007269467; US2008045415; US2008058210; US2008261814; WO2005030736; WO2007089330 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AROA-2-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #2 Of 2), Bacterial Bacteria 2000 0.80 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AROA_ECOLI P0A6D3 5-enolpyruvylshikimate-3-phosphate Synthase, Ecoli 160 0.95 Binding ≤ 1μM
AROA_ECOLI P0A6D3 5-enolpyruvylshikimate-3-phosphate Synthase, Ecoli 160 0.95 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.