UCSF

ZINC02047442

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 25 Yes

Popular Name: DNC014201 DNC014201

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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) 4.39 10.88 -55.2 0 5 -1 71 448.236 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.12e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 780 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 780 0.34 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 780 0.34 Binding ≤ 10μM

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