UCSF

ZINC36216389

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 41 No

Popular Name: (2S)-2-amino-N-[4-[6-[3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H- (2S)-2-amino-N-[4-[6-[3-[[(2S)-2…

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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) 0.14 0.22 -109.87 11 11 2 200 566.703 15 ↓
Hi High (pH 8-9.5) 0.14 -0.44 -25.64 9 11 0 196 564.687 15 ↓
Mid Mid (pH 6-8) 0.14 -0.08 -61.84 10 11 1 198 565.695 15 ↓
Mid Mid (pH 6-8) 0.14 -0.08 -65.57 10 11 1 198 565.695 15 ↓

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 924 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 924.4 0.21 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7.58 0.28 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 924.4 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7.58 0.28 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.