UCSF

ZINC22940265

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 17 Yes

Popular Name: N-[(4-iodophenyl)methyl]-N-methyl-2-pyrrolidin-1-yl-ethanamine N-[(4-iodophenyl)methyl]-N-methy…

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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) 3.26 10.58 -116.88 2 2 2 9 346.256 5 ↓
Hi High (pH 8-9.5) 3.26 8.14 -39.39 1 2 1 8 345.248 5 ↓
Mid Mid (pH 6-8) 3.26 8.25 -35.58 1 2 1 8 345.248 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 0.72 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 25 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100491 Z100491 Sigma 2 Receptor 24.5 0.63 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 2 0.72 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 24.5 0.63 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 2 0.72 Binding ≤ 10μM

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

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