UCSF

ZINC36093343

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 20 Yes

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) 1.74 5.91 -42.99 2 3 1 33 268.384 4
Lo Low (pH 4.5-6) 1.74 6.37 -91.01 3 3 2 34 269.392 4

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 38 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_HUMAN P31645 Serotonin Transporter, Human 38 0.52 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 38 0.52 Binding ≤ 10μM

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