UCSF

ZINC66074596

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 29 Yes

Popular Name: 1-benzyl-3-isopropyl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea 1-benzyl-3-isopropyl-1-[[3-(2-ph…

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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) 5.42 15.49 -12.55 1 3 0 32 382.507 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTGES-2-E Prostaglandin E Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 910 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTGES_HUMAN O14684 Prostaglandin E Synthase, Human 8 0.39 Binding ≤ 1μM
PTGES_HUMAN O14684 Prostaglandin E Synthase, Human 8 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Rings

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

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