UCSF

ZINC40393189

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 23 Yes

Popular Name: 5-[(3S)-3-benzylpyrrolidin-3-yl]-1H-indole-3-carbonitrile 5-[(3S)-3-benzylpyrrolidin-3-yl]…

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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) 3.58 9.33 -51.6 3 3 1 56 302.401 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 724 0.37 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 66 0.44 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 800 0.37 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 724 0.37 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 5 0.51 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 66 0.44 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 724 0.37 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 5 0.51 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 66 0.44 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 800 0.37 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Dopamine clearance from the synaptic cleft
Fatty acids
Miscellaneous substrates
Na+/Cl- dependent neurotransmitter transporters
Xenobiotics

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