UCSF

ZINC38321402

Substance Information

In ZINC since Heavy atoms Benign functionality
January 15th, 2010 34 Yes

CAS Numbers: 52485-79-7 , 53152-21-9

Other Names:

(-)-buprenorphine hydrochloride; (5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-3-hydroxy-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-17-ium chloride; 17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-

(-)-buprenorphine; 17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol; 2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-but

(5alpha,7alpha(S))-alpha-tert-Butyl-17-(cyclopropylmethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-6,14-ethenomorphinan-7-methanol hydrochloride; 21-Cyclopropyl-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6,14-endo-ethano-6,7,8,14-tetrah

52485-79-7; Buprenorphine (JAN/INN); D07132; Temgesic (TN)

52485-79-7; Buprenorphine; C08007

53152-21-9; Buprenex (TN); Buprenorphine hydrochloride (JP16/USP); D00836

BEMA LA

BEMA long acting analgesic

BEMA-buprenorphine

Buprel

Buprenex

Buprenophine

Buprenophine;Buprenorfina [INN-Spanish];Buprenorphinum [INN-Latin]

Buprenorfina [INN-Spanish]

buprenorfina; buprenorphine; buprenorphinum

Buprenorphine (BAN

Buprenorphine Depot

Buprenorphine Hcl

Buprenorphine Hydrochloride

BUPRENORPHINE HYDROCHLORIDE; LS-187874; NALOXONE HYDROCHLORIDE; SUBOXONE

buprenorphine hydrochlorie

Buprenorphinum [INN-Latin]

Buprex

Butrans

CHEBI:396026; CHEBI:3217

CHEBI:453763; CHEBI:166254; CHEBI:489640; CHEBI:143179; CHEBI:656608

CL-112302

ETI-311

FDA

FTB-8127

Hydroxybuprenorphine

INN); Buprenorphine Hydrochloride (JAN

IX-1003

IX-1004

IX-1005

LS-187151

NIH-8805

Norspan

Probuphine

RX-6029-M

Subutex

Temgesic

Transtec

TSN-09

UM-952

USAN

USP)

V-1003

V-1004

V-1005

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) 4.87 9.02 -54.47 3 5 1 63 468.658 5

Vendor Notes

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

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 0.37 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
ChEMBL Target Annotations
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_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
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 1.3 0.37 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_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
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 1.3 0.37 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

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.