| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 15th, 2010 | 34 | Yes |
Popular Name: Buprenorphine Buprenorphine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 52485-79-7 , 53152-21-9
52485-79-7; Buprenorphine (JAN/INN); D07132; Temgesic (TN)
52485-79-7; Buprenorphine; C08007
53152-21-9; Buprenex (TN); Buprenorphine hydrochloride (JP16/USP); D00836
Buprenophine;Buprenorfina [INN-Spanish];Buprenorphinum [INN-Latin]
buprenorfina; buprenorphine; buprenorphinum
BUPRENORPHINE HYDROCHLORIDE; LS-187874; NALOXONE HYDROCHLORIDE; SUBOXONE
CHEBI:453763; CHEBI:166254; CHEBI:489640; CHEBI:143179; CHEBI:656608
| 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) | 4.87 | 9.02 | -54.47 | 3 | 5 | 1 | 63 | 468.658 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.68e-02 g/l | DrugBank-approved |
| PUBCHEM_PATENT_ID | EP0069600A2; EP0077723A1; EP0103636A1; EP0114886A1; EP0129284A2; EP0129285A2; EP0129285B1; EP0135402A1; EP0144243A1; EP0149088A1; EP0155424A1; EP0170090A1; EP0171742A2; EP0185472A1; EP0200490A2; EP0200490B1; EP0205282A2; EP0205282B1; EP0214735A1; EP021473 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRD-1-E | Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.37 | Binding ≤ 10μM |
| OPRK-1-E | Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 1 | 0.37 | Binding ≤ 10μM |
| OPRM-1-E | Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.37 | Binding ≤ 10μM |
| OPRX-1-E | Nociceptin Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 77 | 0.29 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| OPRM-1-E | Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2 | 0.36 | Functional ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 8 | 0.33 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 21 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRD_HUMAN | P41143 | Delta Opioid Receptor, Human | 1.6 | 0.36 | Binding ≤ 1μM |
| OPRD_RAT | P33533 | Delta Opioid Receptor, Rat | 0.41 | 0.39 | Binding ≤ 1μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 0.18 | 0.40 | Binding ≤ 1μM |
| OPRK_CAVPO | P41144 | Kappa Opioid Receptor, Guinea Pig | 1.5 | 0.36 | Binding ≤ 1μM |
| OPRK_RAT | P34975 | Kappa Opioid Receptor, Rat | 0.41 | 0.39 | Binding ≤ 1μM |
| OPRM_CAVPO | P97266 | Mu Opioid Receptor, Guinea Pig | 1.3 | 0.37 | Binding ≤ 1μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 0.11 | 0.41 | Binding ≤ 1μM |
| OPRM_RAT | P33535 | Mu Opioid Receptor, Rat | 0.41 | 0.39 | Binding ≤ 1μM |
| OPRX_HUMAN | P41146 | Nociceptin Receptor, Human | 116 | 0.29 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 0.41 | 0.39 | Binding ≤ 1μM |
| OPRD_HUMAN | P41143 | Delta Opioid Receptor, Human | 1.6 | 0.36 | Binding ≤ 10μM |
| OPRD_RAT | P33533 | Delta Opioid Receptor, Rat | 0.41 | 0.39 | Binding ≤ 10μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 0.18 | 0.40 | Binding ≤ 10μM |
| OPRK_CAVPO | P41144 | Kappa Opioid Receptor, Guinea Pig | 1.5 | 0.36 | Binding ≤ 10μM |
| OPRK_RAT | P34975 | Kappa Opioid Receptor, Rat | 0.41 | 0.39 | Binding ≤ 10μM |
| OPRM_CAVPO | P97266 | Mu Opioid Receptor, Guinea Pig | 1.3 | 0.37 | Binding ≤ 10μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 0.11 | 0.41 | Binding ≤ 10μM |
| OPRM_RAT | P33535 | Mu Opioid Receptor, Rat | 0.41 | 0.39 | Binding ≤ 10μM |
| OPRX_HUMAN | P41146 | Nociceptin Receptor, Human | 116 | 0.29 | Binding ≤ 10μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 0.41 | 0.39 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 8.13 | 0.33 | Functional ≤ 10μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 2.3 | 0.36 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 21.14 | 0.32 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G-protein activation | |
| Opioid Signalling | |
| Peptide ligand-binding receptors |
No pre-computed analogs available. Try a structural similarity search.