UCSF

ZINC00025447

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 20 Yes

CAS Number: 262451-89-8

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) 4.22 10.73 -35.6 1 2 1 14 268.38 5
Hi High (pH 8-9.5) 4.22 8.22 -5.13 0 2 0 12 267.372 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LKHA4-2-E Leukotriene A4 Hydrolase (cluster #2 Of 2), Eukaryotic Eukaryotes 200 0.47 Binding ≤ 10μM
LKHA4-1-E Leukotriene A4 Hydrolase (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 200 0.47 Binding ≤ 1μM
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 200 0.47 Binding ≤ 10μM
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 790 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of Leukotrienes (LT) and Eoxins (EX)

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