UCSF

ZINC03948572

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2005 34 Yes

Popular Name: 4-phenyl-8-[2-[4-(7-thia-8-azabicyclo[4.3.0]nona-2,4,8,10-tetraen-9-yl)piperazin-1-yl]ethyl]-3,4-dih 4-phenyl-8-[2-[4-(7-thia-8-azabi…

Find On: PubMed — Wikipedia — Google

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) 4.13 -2.59 -50.24 2 5 1 49 469.634 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 15 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 15 0.32 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.18 0.40 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 15 0.32 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.18 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

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