UCSF

ZINC22939076

Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 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) 3.09 7.5 -40.14 2 3 1 28 297.422 4
Mid Mid (pH 6-8) 3.09 5.17 -6.18 1 3 0 27 296.414 4
Mid Mid (pH 6-8) 3.09 7.22 -39.01 2 3 1 28 297.422 4

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 610 0.40 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 780 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 610 0.40 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 780 0.39 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 610 0.40 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 780 0.39 Binding ≤ 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% )