UCSF

ZINC19536811

Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2008 22 Yes

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) 4.32 10.29 -44.14 1 2 1 8 336.286 4
Mid Mid (pH 6-8) 4.32 10.36 -40.31 1 2 1 8 336.286 4
Mid Mid (pH 6-8) 4.32 7.98 -3.96 0 2 0 6 335.278 4

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 1 0.57 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 8 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100491 Z100491 Sigma 2 Receptor 7.54 0.52 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.58 0.59 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 7.54 0.52 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.58 0.59 Binding ≤ 10μM

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