UCSF

ZINC66136568

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 36 Yes

Popular Name: (2S)-2-[4-(4-benzylanilino)-6-chloro-pyrimidin-2-yl]sulfanyl-2-(1-naphthyl)acetic (2S)-2-[4-(4-benzylanilino)-6-ch…

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) 8.45 18.41 -61.93 1 5 -1 78 511.026 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 300 0.25 Binding ≤ 10μM
PTGES-1-E Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 300 0.25 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 2200 0.22 Binding ≤ 10μM
PTGES_HUMAN O14684 Prostaglandin E Synthase, Human 1500 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of 5-eicosatetraenoic acids
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)
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.