UCSF

ZINC13682104

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 21 Yes

Popular Name: (2S)-2-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one (2S)-2-pyrrolidin-1-yl-1-[4-(tri…

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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) 4.21 10.61 -37.79 1 2 1 22 300.344 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 959 0.40 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1030 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_HUMAN P31645 Serotonin Transporter, Human 959 0.40 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 959 0.40 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1030 0.40 Functional ≤ 10μM

Rings

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

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