UCSF

ZINC11680739

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 3rd, 2008 18 No

Popular Name: (5'S)-5'-hydroxy-1'-(hydroxymethyl)-2',5',7'-trimethyl-spiro[cyclopropane-1,6'-indene]-4'-one (5'S)-5'-hydroxy-1'-(hydroxymeth…

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) 1.36 -1.79 -12.52 2 3 0 58 246.306 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTGR1-1-E NADP-dependent Leukotriene B4 12-hydroxydehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 1420 0.45 Functional ≤ 10μM
Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 1420 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 1420 0.45 Functional ≤ 10μM
PTGR1_RAT P97584 NADP-dependent Leukotriene B4 12-hydroxydehydrogenase, Rat 1420 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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