UCSF

ZINC40655713

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 10th, 2010 31 Yes

Popular Name: (3R)-3-amino-4-[[[ethyl(methyl)amino]-dihydroxy-methyl-BLAHyl]amino]-4-oxo-butanoic (3R)-3-amino-4-[[[ethyl(methyl)a…

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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) -0.42 2.72 -78.09 7 9 1 151 434.513 6 ↓
Hi High (pH 8-9.5) -0.42 2.37 -82.23 6 9 0 149 433.505 6 ↓
Lo Low (pH 4.5-6) -0.42 0.73 -99.01 8 9 2 148 435.521 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 1), Eukaryotic Eukaryotes 31 0.34 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.34 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 31 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 31 0.34 Functional ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.34 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 31 0.34 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.