UCSF

ZINC13782171

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 26 No

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 12.51 -54.13 1 5 1 53 354.474 8
Hi High (pH 8-9.5) 4.32 10.19 -8.16 0 5 0 52 353.466 8
Mid Mid (pH 6-8) 4.32 12.56 -47.86 1 5 1 53 354.474 8

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 0.46 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 25 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100491 Z100491 Sigma 2 Receptor 25 0.41 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 2.6 0.46 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 25 0.41 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 2.6 0.46 Binding ≤ 10μM

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