UCSF

ZINC13760439

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 22 Yes

Popular Name: N-(2-benzhydryloxyethyl)butane-1,4-diamine N-(2-benzhydryloxyethyl)butane-1…

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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) 2.25 8.25 -102.8 5 3 2 53 300.446 10 ↓

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 9780 0.32 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 6830 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 510 0.40 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 510 0.40 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 6830 0.33 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% )