UCSF

ZINC35587165

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2009 23 No

Popular Name: 4-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-imine hydrochloride 4-(4-chlorophenyl)-3-[3-(trifluo…

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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) 1.97 10.36 -30.76 2 2 1 30 355.792 3 ↓

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 26 0.46 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 86 0.43 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 398 0.39 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 101 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 86 0.43 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 26 0.46 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 398 0.39 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 86 0.43 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 26 0.46 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 398 0.39 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 101 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

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

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