UCSF

ZINC08099545

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 30th, 2006 19 Yes

Popular Name: (Z)-3-(4-Bromophenyl)-N,N-dimethyl-3-(pyridin-3-yl)prop-2-en-1-amine dihydrochloride (Z)-3-(4-Bromophenyl)-N,N-dimeth…

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CAS Numbers: 60525-15-7 , 61129-30-4

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) 3.37 10.2 -42.99 1 2 1 17 318.238 4 ↓
Hi High (pH 8-9.5) 3.37 7.54 -4.17 0 2 0 16 317.23 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.39e-02 g/l DrugBank-withdrawn

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 6100 0.38 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 6100 0.38 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.38 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 1700 0.43 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 3200 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50594 Z50594 Mus Musculus 1700 0.43 Functional ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 6100 0.38 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.38 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 100 0.52 Functional ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1700 0.43 Functional ≤ 10μM

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