UCSF

ZINC44281819

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 23rd, 2010 44 No

Popular Name: (1R,2R)-N-[(1S)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-2-[[(2S)-2-amino- (1R,2R)-N-[(1S)-2-[[(1S)-2-amino…

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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) 2.47 6.09 -55.15 9 10 1 178 600.74 13 ↓
Mid Mid (pH 6-8) 2.47 5.77 -24.48 8 10 0 177 599.732 13 ↓

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 439 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 330 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 439 0.20 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 21 0.24 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 439 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1834 0.18 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% )