UCSF

ZINC13441196

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 30 Yes

Popular Name: 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1S)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE 2-[1-(4-CHLOROBENZOYL)-5-METHOXY…

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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) 4.08 7.82 -12.16 2 6 0 81 428.916 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.71e-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 350 0.30 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 280 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 350 0.30 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 350 0.30 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 280 0.31 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 350 0.30 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 350 0.30 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 280 0.31 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)

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