UCSF

ZINC49537202

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2010 38 Yes

Popular Name: (3S)-2-[(2R)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-N-[2-(benzylamino)-2-oxo-ethyl]-3,4 (3S)-2-[(2R)-2-amino-3-(4-hydrox…

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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) 2.10 7.69 -48.02 6 8 1 126 515.634 8 ↓
Mid Mid (pH 6-8) 2.10 7.43 -15.72 5 8 0 125 514.626 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 0 0.00 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.31 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.1 0.37 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.37 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.16 0.36 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.16 0.36 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.37 Binding ≤ 10μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.1 0.37 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.16 0.36 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.16 0.36 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 2.69 0.32 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 2.69 0.32 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.