UCSF

ZINC04102194

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 35 No

Popular Name: Mupirocin Mupirocin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 115074-43-6 , 12650-69-0 , [12650-69-0]

Other Names:

rocin

115074-43-6; Bactroban (TN); D02195; Mupirocin calcium (USAN); Mupirocin calcium dihydrate; Mupirocin calcium hydrate (JP16)

12650-69-0

1jzs

5,9-Anhydro-2,3,4,8-tetradeoxy-8-[[3-(2-hydroxy-1-methylpropyl)oxiranyl]methyl]-3-methyl-[2E,8[2S,3S(1S,2S)

8-Carboxyoctyl (E)-4-(2S,3R,4R,5S)-5-((2S,3S,4S,5S)-2,3-epoxy-5-hydroxy-4-methylhexyl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)-3-methylcrotonat

9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid

AC1L9JV4

Antibiotic BRL 4910A

Antibiotic Y 11633

Bactoderm

Bactroban

Bactroban (TN)

Bactroban Nasal

Bactroban

BAN

BIDD:GT0320

BRL 4910A

BRL-4910A

BRL-4910A; BRL-4910F

BRL-4910F

C11758

C26H44O9

C26H44O9; LS-177887; Mupirocin, 14C-Labeled

Centany

Centany (TN)

CHEBI:135271

CHEMBL719

CID446596

CPD000471888

CPD000471888; Mupirocin; SAM002589979

D01076

DAP000711

DB00410

Eismycin

FDA

INN

LS-177887

M7694_SIGMA

MFCD01765964

MLS001074711

MolPort-003-666-882

MRC

MRC;Mupirocine;Pseudomonic acid

Mupirocin (BAN

Mupirocin (FDA

Mupirocin (USP/INN)

Mupirocin Calcium

Mupirocin calcium dihydrate

Mupirocin, 14C-Labeled

Mupirocina

Mupirocina [Spanish]

Mupirocine

Mupirocine [French]

Mupirocinum

Mupirocinum [Latin]

NCGC00164554-03

Nonanoic acid, 9-((3-methyl-1-oxo-4-(tetrahydro-3,4-dihydroxy-5-((3-(2-hydroxy-1-methylpropyl)oxiranyl)methyl)-2H-pyran-2-yl)-2-butenyl)oxy)-, (2S-(2alpha(E),3beta,4beta,5alpha(2R*,3R*(1R*,2R*))))-

Plasimine

Pseudomonic acid

Pseudomonic acid A

SAM002589979

SMR000471888

Turixin

UNII-D0GX863OA5

USAN

USAN)

USP); Mupirocin Calcium (FDA

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) 3.52 -6.46 -59.99 3 9 -1 148 499.621 17 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.65e-02 g/l DrugBank-approved
therap antibacterial, antimycoplasmal, isoleucyl-tRNA synthetase inhibitor MicroSource Spectrum
Indications antibiotic KeyOrganics Bioactives
mechanism Binds to bacterial isoleucyl-tRNA synthetase, which halts the incorporation of isoleucine into bacterial proteins IBScreen Bioactives
biological_use Broad spectrum antibiotic effective against gram-positive organisms IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : M-9476; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE FINE CRYSTALS NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: M-9476; SUPPLIER_COMMENTS: WHITE FINE CRYSTALS NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SYIC-1-E Isoleucyl-tRNA Synthetase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SYIC_HUMAN P41252 Isoleucyl-tRNA Synthetase, Human 0.8 0.36 Binding ≤ 1μM
SYIC_HUMAN P41252 Isoleucyl-tRNA Synthetase, Human 0.8 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cytosolic tRNA aminoacylation

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