UCSF

ZINC28469972

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 28th, 2009 14 No

Popular Name: 2-(Phosphonomethyl)pentanedioic acid 2-(Phosphonomethyl)pentanedioic …

Find On: PubMed — Wikipedia — Google

CAS Numbers: 173039-10-6 , [173039-10-6]

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) -1.54 2.19 -197.24 1 7 -3 141 223.097 6 ↓
Lo Low (pH 4.5-6) -1.54 0.21 -117.84 2 7 -2 138 224.105 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FOLH1-2-E Glutamate Carboxypeptidase II (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.90 Binding ≤ 10μM
FOLH1-2-E Glutamate Carboxypeptidase II (cluster #2 Of 2), Eukaryotic Eukaryotes 30 0.75 Binding ≤ 10μM
NALD2-1-E NAALADase II (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.90 Binding ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 12), Other Other 1 0.90 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 12), Other Other 70 0.72 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FOLH1_HUMAN Q04609 Glutamate Carboxypeptidase II, Human 30 0.75 Binding ≤ 1μM
FOLH1_RAT P70627 Glutamate Carboxypeptidase II, Rat 30 0.75 Binding ≤ 1μM
NALD2_HUMAN Q9Y3Q0 NAALADase II, Human 1.4 0.89 Binding ≤ 1μM
FOLH1_HUMAN Q04609 Glutamate Carboxypeptidase II, Human 30 0.75 Binding ≤ 10μM
FOLH1_RAT P70627 Glutamate Carboxypeptidase II, Rat 30 0.75 Binding ≤ 10μM
NALD2_HUMAN Q9Y3Q0 NAALADase II, Human 1.4 0.89 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 70 0.72 Functional ≤ 10μM

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

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