UCSF

ZINC26144216

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 45 No

Popular Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentan (2S)-2-[[(2S)-2-[[2-[[(2S)-5-ami…

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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) -2.09 -0.14 -101.62 10 14 0 247 626.711 18 ↓
Hi High (pH 8-9.5) -2.09 -0.48 -65.59 9 14 -1 246 625.703 18 ↓

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 47 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 22 0.24 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 210 0.21 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 123 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 47.2 0.23 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 21.7 0.24 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 47.2 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 21.7 0.24 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 210 0.21 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 123 0.21 Functional ≤ 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.