UCSF

ZINC40979389

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 21 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) 5.08 8.33 -43.22 2 3 1 35 327.231 5
Hi High (pH 8-9.5) 5.08 7.24 -4.88 1 3 0 30 326.223 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 88 0.47 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 785 0.41 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 785 0.41 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 88 0.47 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 41.2 0.49 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 785 0.41 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 88 0.47 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 41.2 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Serotonin receptors
Voltage gated Potassium channels

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