UCSF

ZINC36216153

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 35 Yes

Popular Name: (2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-y (2S)-3-(4-acetylphenyl)-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) 2.97 11.25 -16.97 3 6 0 92 464.569 6 ↓
Mid Mid (pH 6-8) 2.97 11.67 -56.87 4 6 1 94 465.577 6 ↓
Mid Mid (pH 6-8) 2.97 11.69 -38.25 4 6 1 93 465.577 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 30 0.30 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 413 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 30 0.30 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 413 0.26 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 30 0.30 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 413 0.26 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.