UCSF

ZINC56727903

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 7th, 2011 30 No

Popular Name: 2-(4-isothiocyanatophenyl)ethyl 2-(4-isothiocyanatophenyl)ethyl

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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) 7.00 14.15 -46.79 1 4 1 43 442.004 7 ↓
Hi High (pH 8-9.5) 7.00 11.79 -9.31 0 4 0 42 440.996 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 5.3 0.39 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 5.3 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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