UCSF

ZINC28337177

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 38 Yes

Popular Name: 3-[1-[(4-chlorophenyl)methyl]-5-(3-fluoro-4-phenyl-phenyl)-3-methyl-indol-2-yl]-2,2-dimethyl-propano 3-[1-[(4-chlorophenyl)methyl]-5-…

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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) 8.86 19.69 -51.34 0 3 -1 45 525.043 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGES2-1-E Prostaglandin E Synthase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.30 Binding ≤ 10μM
PTGES-1-E Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.30 Binding ≤ 10μM
THAS-2-E Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic Eukaryotes 1400 0.22 Binding ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 8000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTGES_HUMAN O14684 Prostaglandin E Synthase, Human 12 0.29 Binding ≤ 1μM
PGES2_HUMAN Q9H7Z7 Prostaglandin E Synthase 2, Human 7 0.30 Binding ≤ 1μM
PTGES_HUMAN O14684 Prostaglandin E Synthase, Human 12 0.29 Binding ≤ 10μM
PGES2_HUMAN Q9H7Z7 Prostaglandin E Synthase 2, Human 7 0.30 Binding ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 1400 0.22 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 2000 0.21 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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