UCSF

ZINC13761021

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 32 Yes

Popular Name: 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[3,2-e]p 2-[3-[4-(2-methoxyphenyl)piperaz…

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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) 5.29 11.85 -52.96 2 6 1 63 471.672 7 ↓
Hi High (pH 8-9.5) 5.75 8.28 -50.7 0 6 -1 65 469.656 7 ↓
Mid Mid (pH 6-8) 5.29 9.65 -17.53 1 6 0 61 470.664 7 ↓

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 59 0.32 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 38 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 38 0.32 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 59 0.32 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 38 0.32 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 59 0.32 Binding ≤ 10μM

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