UCSF

ZINC13587979

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 26 Yes

Popular Name: 3-[(3R,4R)-3,4-dimethyl-1-[(3R)-3,5,5-trimethylhexyl]-4-piperidyl]benzamide 3-[(3R,4R)-3,4-dimethyl-1-[(3R)-…

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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) 5.23 10.24 -44.92 3 3 1 48 359.578 7 ↓

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 14 0.42 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.45 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 14 0.42 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 5.4 0.45 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.8 0.49 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 14 0.42 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 5.4 0.45 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.8 0.49 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% )