UCSF

ZINC35833901

Substance Information

In ZINC since Heavy atoms Benign functionality
October 13th, 2009 34 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) 5.17 14.31 -97.7 2 6 2 34 468.686 11
Hi High (pH 8-9.5) 5.17 9.87 -8.27 0 6 0 31 466.67 11
Mid Mid (pH 6-8) 5.17 12.09 -44.11 1 6 1 33 467.678 11

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.33 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 28 0.31 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 2400 0.23 Binding ≤ 10μM
DRD2-11-E Dopamine D2 Receptor (cluster #11 Of 24), Eukaryotic Eukaryotes 27 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 27 0.31 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 8 0.33 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 28 0.31 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 27 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2400 0.23 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 8 0.33 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 28 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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