UCSF

ZINC36215428

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 47 No

Popular Name: (3S)-N-[(1S)-2-[[(1R)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-2-[(2R)-2-amino-3-(4 (3S)-N-[(1S)-2-[[(1R)-2-amino-1-…

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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) 2.32 8.7 -54.61 8 10 1 169 634.757 12 ↓
Mid Mid (pH 6-8) 2.32 8.37 -24.17 7 10 0 168 633.749 12 ↓

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 1 0.27 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 519 0.19 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 838 0.18 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.24 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 79 0.21 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 37 0.22 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 1700 0.17 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 454 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.83 0.27 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 3 0.25 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 838 0.18 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 178 0.20 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.83 0.27 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 3 0.25 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 838 0.18 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 178 0.20 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 1700 0.17 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 454 0.19 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% )