UCSF

ZINC58555132

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 39 No

Popular Name: (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]a (3S)-3-[[(3S)-2-[(2S)-2-amino-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) 1.03 8.64 -65.5 5 10 -1 164 526.573 8 ↓
Mid Mid (pH 6-8) 1.03 8.97 -84.12 6 10 0 166 527.581 8 ↓
Lo Low (pH 4.5-6) 1.03 8.83 -111.62 7 10 1 167 528.589 8 ↓

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 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 684 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.177 0.35 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 683.9 0.22 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.177 0.35 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 683.9 0.22 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.