UCSF

ZINC35283208

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2009 29 Yes

Popular Name: (1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(2-pyridyl)-8-azabicyclo[3.2.1]octane (1S,5R)-8-[bis(2-chlorophenyl)me…

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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) 5.98 14.7 -35.2 1 2 1 17 424.395 4 ↓
Lo Low (pH 4.5-6) 5.98 15.1 -94.71 2 2 2 19 425.403 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 518 0.30 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2193 0.27 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 518 0.30 Binding ≤ 1μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 28 0.36 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 518 0.30 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1073 0.29 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 28 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.