UCSF

ZINC13607215

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 25 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) 4.20 12.44 -46.45 1 3 1 31 336.455 4

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 297 0.37 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 8 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 297 0.37 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1.4 0.50 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 297 0.37 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1.4 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Serotonin receptors

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