UCSF

ZINC00018551

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 17 Yes

Popular Name: 3-(1-Methylethyl)-6-(phenylmethyl)-2(1H)-pyrazinone 3-(1-Methylethyl)-6-(phenylmethy…

Find On: PubMed — Wikipedia — Google

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) 3.16 -0.07 -9.41 1 3 0 45 228.295 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.48 Binding ≤ 10μM
CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.48 Binding ≤ 10μM
CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 1200 0.49 Binding ≤ 10μM
CAN2_HUMAN P17655 Calpain 2, Human 1300 0.48 Binding ≤ 10μM
CPNS1_HUMAN P04632 Calpain Small Subunit 1, Human 1300 0.48 Binding ≤ 10μM
CPNS1_RAT Q64537 Calpain Small Subunit 1, Rat 1300 0.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Degradation of the extracellular matrix

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

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