UCSF

ZINC14711632

Substance Information

In ZINC since Heavy atoms Benign functionality
July 14th, 2008 32 Yes

Other Names:

KURARINONE

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) 6.19 6.69 -13.48 3 6 0 96 438.52 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-2-E Beta-secretase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 7200 0.22 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 4600 0.23 Binding ≤ 10μM
PGH1-5-E Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic Eukaryotes 600 0.27 Binding ≤ 10μM
SC5A2-1-E Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 600 0.27 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 3300 0.24 Binding ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 600 0.27 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1660 0.25 Binding ≤ 10μM
SC5A2_HUMAN P31639 Sodium/glucose Cotransporter 2, Human 1700 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Hexose transport
Inositol transporters
Na+-dependent glucose transporters
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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