UCSF

ZINC03812989

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 26 Yes

Popular Name: Nalbuphine hydrochloride Nalbuphine hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 20594-83-6 , 23277-43-2 , 23277-43-2, 20594-83-6 [n , 23277-43-2, 20594-83-6 [nalbuphine] , [59052-16-3]

Other Names:

(5alpha,6alpha)-17-(cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol

(5alpha,6alpha)-17-(Cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol hydrochloride; 17-(Cyclobutylmethyl)-4,5alpha-epoxymorphinan-3,6alpha,14-triol hydrochloride; C21H27NO4.HCl; EINECS 245-549-9; En 2234A; LS-92174; Morphinan-3,6,14-triol, 17-(cyclobutyl

17-(Cyclobutylmethyl)-4,5alpha-epoxymorphinan-3,6alpha,14-triol; C21H27NO4; EINECS 243-901-6; EN-2234A; LS-173839; Morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, (5alpha,6alpha)-; N-Cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol; Na

17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol

20594-83-6

20594-83-6; C07251; Nalbuphine

20594-83-6; D08246; Intapan (TN); Nalbuphine (INN)

23277-43-2; D00843; Nalbuphine hydrochloride (USAN); Nubain (TN)

23277-43-2; Nalbuphine hydrochloride; Prestwick_344

BIDD:GT0060

BPBio1_000150

BRD-A92651262-003-02-1

BRD-K66404838-003-03-8

BSPBio_000136

C07251

CHEBI:7454

CHEMBL895

CID5311304

D08246

DAP000380

EN-2234A

HMS2089I04

INN); Nalbuphine HCl (FDA

INN); Nalbuphine Hydrochloride (FDA

Intapan

Intapan (TN)

MFCD00069325

MFCD00864358

N-cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol; Nalbuphine

nal-

Nalbufina

Nalbufina [DCIT]

nalbufina; nalbuphine; nalbuphinum

Nalbuphine

Nalbuphine (BAN

Nalbuphine (INN)

Nalbuphine HCl

Nalbuphine Hydrochloride

Nalbuphinum

Nalbuphinum [INN-Latin]

Nubain

Prestwick0_000118

Prestwick1_000118

Prestwick2_000118

Prestwick3_000118

PW-4142

SPBio_002075

USAN)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.71 3.07 -47.65 4 5 1 74 358.458 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.09e+00 g/l DrugBank-approved
Therapy analgesic, narcotic antagonist SMDC MicroSource
Patent Database Links EP0908186; EP1149836; EP1518555; EP1557179; EP1584335; EP1741426; EP1776950; EP1782834; EP1820805; EP1849460; EP1938803; EP1944035; EP1964552; US2002176888; US2003026850; US2005032840; US2005107355; US2005154002; US2005159438; US2005176790; US2005261242 ChEBI

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 580 0.34 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 83 0.38 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 96 0.38 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 240 0.36 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2.2 0.47 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.89 0.49 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 240 0.36 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2.2 0.47 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.89 0.49 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.27 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% )