UCSF

ZINC58541213

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 37 Yes

Popular Name: (3S)-2-[(2S)-2-amino-3-(2,6-difluoro-4-hydroxy-phenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4- (3S)-2-[(2S)-2-amino-3-(2,6-difl…

Find On: PubMed — Wikipedia — Google

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) 1.51 6.35 -14.68 5 8 0 124 505.525 6 ↓
Hi High (pH 8-9.5) 1.51 7.12 -43.34 4 8 -1 127 504.517 6 ↓
Mid Mid (pH 6-8) 1.51 6.66 -52.7 6 8 1 126 506.533 6 ↓
Lo Low (pH 4.5-6) 1.51 7.5 -94.47 7 8 2 127 507.541 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 3), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 55 0.27 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 67 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.01 0.34 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 54.5 0.27 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.01 0.34 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 54.5 0.27 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 67.3 0.27 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.