UCSF

ZINC27751822

Substance Information

In ZINC since Heavy atoms Benign functionality
February 20th, 2009 38 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) -1.67 -0.95 -54.38 9 12 0 206 524.578 6
Mid Mid (pH 6-8) -1.67 -0.6 -110.83 10 12 1 207 525.586 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2220 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 36 0.27 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 3880 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10.4 0.29 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2220 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10.4 0.29 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 36.2 0.27 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 3880 0.20 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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