UCSF

ZINC03812988

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 24 Yes

Popular Name: Butorphanol Butorphanol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 42408-82-2 , 58786-99-5 , [42408-82-2] , [58786-99-5]

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) 3.50 -2.73 -39.34 3 3 1 44 328.476 2 ↓

Vendor Notes

Note Type Comments Provided By
Indications analgesic KeyOrganics Bioactives
PUBCHEM_PATENT_ID EP0019282A1; EP0027991A1; EP0031234A1; EP0061287A1; EP0070427A2; EP0114886A1; EP0149544A2; EP0164136A1; EP0170090A1; EP0171742A2; EP0229022A2; EP0250796A2; EP0267617A1; EP0267617B1; EP0290482A1; EP0290482B1; EP0300806A1; EP0300806B1; EP0327766A2; EP033554 IBM Patent Data

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 12 0.46 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 12 0.46 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.12 0.58 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.12 0.58 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 12 0.46 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.12 0.58 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.12 0.58 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% )