UCSF

ZINC00000361

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 17 Yes

Popular Name: DNC012504 DNC012504

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) 3.96 8.83 -48.79 0 2 -1 40 225.267 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.85e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 32 0.62 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 21 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 130 0.57 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 10 0.66 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 21 0.63 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 130 0.57 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 10 0.66 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 21 0.63 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Rings

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