UCSF

ZINC56836668

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 46 No

Popular Name: (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-N-[(1R)-2-(1H-benzimidazol-2-yl)-1- (3R)-2-[(2S)-2-amino-3-(4-hydrox…

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Annotations

Vendors

    None

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) 3.62 11.14 -14.61 5 9 0 141 615.734 9 ↓
Hi High (pH 8-9.5) 3.62 10.74 -50.7 4 9 -1 140 614.726 9 ↓
Mid Mid (pH 6-8) 3.62 11.44 -43.03 6 9 1 143 616.742 9 ↓

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
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 273 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.30 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.25 0.29 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.30 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.25 0.29 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 273 0.20 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.