UCSF

ZINC36216348

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 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
Hi High (pH 8-9.5) 4.60 9.62 -148.23 5 6 2 68 520.762 15
Hi High (pH 8-9.5) 4.60 9.04 -5.53 3 6 0 62 518.746 15
Hi High (pH 8-9.5) 4.60 8.25 -51.33 4 6 1 67 519.754 15
Mid Mid (pH 6-8) 4.60 11.23 -104.59 5 6 2 65 520.762 15
Mid Mid (pH 6-8) 4.60 11.08 -235.47 6 6 3 69 521.77 15
Mid Mid (pH 6-8) 4.60 10.84 -118.06 5 6 2 68 520.762 15

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 9048 0.19 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 662 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 662 0.23 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 9048 0.19 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 662 0.23 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% )