UCSF

ZINC00158702

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2005 13 Yes

Popular Name: 4-(2-thienyl)benzylamine 4-(2-thienyl)benzylamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 203436-48-0 , [203436-48-0]

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) 2.70 -2.11 -47.75 3 1 1 27 190.291 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 76 - 77 Acros Organics
ALOGPS_SOLUBILITY 8.82e-02 g/l DrugBank-experimental
Hazard C: Corrosive Acros Organics
H phrase H314: Causes severe skin burns and eye damage Acros Organics
H phrase H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r Acros Organics
R phrase R34: Causes burns. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LKHA4-1-E Leukotriene A4 Hydrolase (cluster #1 Of 2), Eukaryotic Eukaryotes 98 0.75 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 98 0.75 Binding ≤ 1μM
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 98 0.75 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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