UCSF

ZINC15804848

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 31st, 2008 34 Yes

Popular Name: cPEPCK inhibitor cPEPCK inhibitor

Find On: PubMed — Wikipedia — Google

CAS Number: 628279-07-2

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) 4.43 12.1 -19.27 2 8 0 102 463.513 8 ↓
Hi High (pH 8-9.5) 3.94 11.04 -51.58 1 8 -1 105 462.505 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.77e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PCKGC-1-E Phosphoenolpyruvate Carboxykinase Cytosolic (cluster #1 Of 1), Eukaryotic Eukaryotes 2110 0.23 Binding ≤ 10μM
PCKGM-1-E Phosphoenolpyruvate Carboxykinase Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 2110 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PCKGC_HUMAN P35558 Phosphoenolpyruvate Carboxykinase Cytosolic, Human 2110 0.23 Binding ≤ 10μM
PCKGM_HUMAN Q16822 Phosphoenolpyruvate Carboxykinase Mitochondrial, Human 2110 0.23 Binding ≤ 10μM
PCKGC_RAT P07379 Phosphoenolpyruvate Carboxykinase, Cytosolic [GTP], Rat 8600 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir metabolism
Gluconeogenesis
Transcriptional regulation of white adipocyte differentiation

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

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