UCSF

ZINC36216082

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 42 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) -4.19 0.54 -142.35 15 14 2 269 586.694 17
Hi High (pH 8-9.5) -4.19 -0.1 -68.92 13 14 0 266 584.678 17
Mid Mid (pH 6-8) -4.19 0.23 -78.05 14 14 1 267 585.686 17

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.27 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 257 0.22 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 659 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 5.78 0.27 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 5.78 0.27 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 257 0.22 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 659 0.21 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% )