UCSF

ZINC66123805

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 45 No

Popular Name: (1R,2S)-N-[(1S)-2-[[(1S)-2-amino-1-[(4-fluorophenyl)methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl] (1R,2S)-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) 2.63 5.69 -23.15 8 10 0 177 617.722 13 ↓
Mid Mid (pH 6-8) 2.63 6.01 -55.09 9 10 1 178 618.73 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 689 0.19 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 689 0.19 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.8 0.27 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 689 0.19 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.8 0.27 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.