UCSF

ZINC58563838

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 29 Yes

Popular Name: 1-(benzofuran-2-ylmethyl)-4-[[4-(3,3-difluoropropoxy)phenyl]methyl]piperazine 1-(benzofuran-2-ylmethyl)-4-[[4-…

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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) 4.49 11.4 -43.9 1 4 1 30 401.477 8 ↓
Hi High (pH 8-9.5) 4.49 9.12 -9.24 0 4 0 29 400.469 8 ↓
Mid Mid (pH 6-8) 4.49 11.37 -43.69 1 4 1 30 401.477 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2439 0.27 Binding ≤ 10μM
5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 96 0.34 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 96 0.34 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 2.6 0.41 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 2439 0.27 Binding ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 96 0.34 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 2.6 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

No pre-computed analogs available. Try a structural similarity search.