UCSF

ZINC36216156

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 36 Yes

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

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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) 1.76 5.75 -21.64 5 8 0 135 501.612 6 ↓
Mid Mid (pH 6-8) 1.76 6.01 -67.36 6 8 1 137 502.62 6 ↓
Mid Mid (pH 6-8) 1.76 6.07 -69.36 6 8 1 137 502.62 6 ↓
Mid Mid (pH 6-8) 1.76 5.7 -20.12 5 8 0 135 501.612 6 ↓
Lo Low (pH 4.5-6) 1.76 6.39 -123.47 7 8 2 138 503.628 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 174 0.26 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 592 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 174 0.26 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 592 0.24 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 174 0.26 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 592 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.