UCSF

ZINC49067332

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 27 Yes

Popular Name: 2-[3-[1-(3,3-dimethylbutyl)-4-piperidyl]-2-oxo-benzimidazol-1-yl]-N-methyl-acetamide 2-[3-[1-(3,3-dimethylbutyl)-4-pi…

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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) 2.71 10.34 -46.58 2 6 1 60 373.521 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-3-E Mu-type Opioid Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2707 0.29 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 186 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRX_HUMAN P41146 Nociceptin Receptor, Human 186 0.35 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2707 0.29 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 186 0.35 Binding ≤ 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.