UCSF

ZINC24671770

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 19th, 2009 25 No

Popular Name: 1-[(2-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine 1-[(2-nitrophenyl)methyl]-4-(3-p…

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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) 3.87 12.51 -44.7 1 5 1 53 340.447 7 ↓
Mid Mid (pH 6-8) 3.87 11.81 -35.77 1 5 1 53 340.447 7 ↓
Mid Mid (pH 6-8) 3.87 10.19 -9.2 0 5 0 52 339.439 7 ↓

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 3 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 2.8 0.48 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 2.8 0.48 Binding ≤ 10μM

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

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