UCSF

ZINC13780034

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 19 Yes

Popular Name: 4-bromo-N-[2-(1-piperidyl)ethyl]benzenesulfonamide 4-bromo-N-[2-(1-piperidyl)ethyl]…

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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) 2.75 5.3 -44.59 2 4 1 51 348.286 5 ↓
Hi High (pH 8-9.5) 2.75 3.08 -7.53 1 4 0 49 347.278 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.64 Binding ≤ 10μM
Z100491-2-O Sigma 2 Receptor (cluster #2 Of 2), Other Other 459 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100491 Z100491 Sigma 2 Receptor 459 0.47 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1.54 0.65 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 459 0.47 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1.54 0.65 Binding ≤ 10μM

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