UCSF

ZINC56738626

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 30 No

Popular Name: [acetoxy-(cyclopropylmethyl)-methyl-BLAHyl] [acetoxy-(cyclopropylmethyl)-met…

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Annotations

Vendors

    None

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) 4.36 13.95 -44.24 1 5 1 57 408.518 6 ↓
Mid Mid (pH 6-8) 4.36 12.36 -12.52 0 5 0 56 407.51 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 3300 0.26 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2020 0.27 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 44 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 44 0.34 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 3300 0.26 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2020 0.27 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 44 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

No pre-computed analogs available. Try a structural similarity search.