UCSF

ZINC26378311

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2009 31 Yes

Popular Name: 2-[[(2S)-2-benzyl-3-[(3S,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidyl]propanoyl]amino]acetic 2-[[(2S)-2-benzyl-3-[(3S,4R)-4-(…

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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) 2.55 9.14 -80.6 3 6 0 94 424.541 8 ↓

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 4 0.38 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 40 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 4.4 0.38 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 40 0.33 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.77 0.41 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 4.4 0.38 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 40 0.33 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.77 0.41 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% )