UCSF

ZINC36216162

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 37 Yes

Popular Name: N-[4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propy N-[4-[(2S)-2-amino-3-oxo-3-[(3S)…

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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) 2.30 7.62 -51.87 3 8 -1 123 514.631 7 ↓
Hi High (pH 8-9.5) 2.30 7.74 -22.66 4 8 0 121 515.639 7 ↓
Mid Mid (pH 6-8) 2.30 7.95 -58.44 4 8 0 125 515.639 7 ↓
Mid Mid (pH 6-8) 2.30 7.98 -60.67 4 8 0 125 515.639 7 ↓
Mid Mid (pH 6-8) 2.30 7.89 -41.52 5 8 1 122 516.647 7 ↓
Mid Mid (pH 6-8) 2.30 8.29 -103.67 5 8 1 126 516.647 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 342 0.24 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 356 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 342 0.24 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 356 0.24 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 342 0.24 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 356 0.24 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.