UCSF

ZINC19850529

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2008 23 Yes

Popular Name: 1-[2-(Benzhydryloxy)ethyl]-1,4-diazepane 1-[2-(Benzhydryloxy)ethyl]-1,4-d…

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CAS Numbers: 150557-09-8 , [150557-09-8]

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) 3.07 8.75 -38.39 2 3 1 29 311.449 6 ↓
Hi High (pH 8-9.5) 3.07 7.47 -4.08 1 3 0 24 310.441 6 ↓
Lo Low (pH 4.5-6) 3.07 9.51 -35.42 2 3 1 26 311.449 6 ↓

Vendor Notes

Note Type Comments Provided By
Purity 97% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 651 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 651 0.38 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1360 0.36 Binding ≤ 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.