BDBM50169047 (S)-2-(4-Isobutyl-phenyl)-propionic acid::(S)-2-(4-isobutylphenyl)propanoic acid::(S)-ibuprofen::CHEMBL175::DEXIBUPROFEN::IBUPROFEN LYSINE

SMILES CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O

InChI Key InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N

Data  3 KI  20 IC50  8 EC50

PDB links: 14 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50169047   

TargetRas-related protein Rab-7a(Canis lupus familiaris)
Nmmlsc

Curated by PubChem BioAssay
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataKi:  310nMAssay Description:University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
TargetCell division control protein 42 homolog(Homo sapiens (Human))
Nmmlsc

Curated by PubChem BioAssay
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataKi:  990nMAssay Description:University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
TargetCell division control protein 42 homolog(Homo sapiens (Human))
Nmmlsc

Curated by PubChem BioAssay
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataKi:  3.51E+3nMAssay Description:University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
TargetCell division control protein 42 homolog(Homo sapiens (Human))
Nmmlsc

Curated by PubChem BioAssay
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataEC50:  1.66E+4nMAssay Description:University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
TargetRas-related protein Rab-7a(Canis lupus familiaris)
Nmmlsc

Curated by PubChem BioAssay
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataEC50:  4.78E+3nMAssay Description:University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
TargetGTPase KRas [1-37](Homo sapiens (Human))
Nmmlsc

Curated by PubChem BioAssay
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataEC50:  3.00E+4nMAssay Description:University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataEC50:  3.00E+4nMAssay Description:University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataEC50:  3.00E+4nMAssay Description:University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
TargetProstaglandin G/H synthase 1(Ovis aries (Sheep))
National Institute Of Pharmaceutical Education And Research

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  2.26E+3nMAssay Description:In vitro inhibitory concentration of the compound against ram seminal vescicle prostaglandin G/H synthase 1More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 1(Homo sapiens (Human))
Astex Therapeutics

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  2.60E+3nMAssay Description:Inhibition of COX1More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 1(Homo sapiens (Human))
Astex Therapeutics

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  99nMAssay Description:Inhibition of COX1 in human HEL 92.1.7 cells assessed as thromboxane B2 production incubated for 30 mins before arachidonic acid addition measured af...More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Ovis aries (Sheep))
National Institute Of Pharmaceutical Education And Research

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  2.66E+5nMAssay Description:In vitro inhibitory concentration of the compound against sheep placenta Prostaglandin G/H synthase 2More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Ovis aries (Sheep))
National Institute Of Pharmaceutical Education And Research

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  1.50E+3nMAssay Description:Inhibition of sheep COX2 by spectrophotometryMore data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 1(Ovis aries (Sheep))
National Institute Of Pharmaceutical Education And Research

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  3.20E+3nMAssay Description:Inhibition of sheep COX1 by spectrophotometryMore data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 1(Homo sapiens (Human))
Astex Therapeutics

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  1.48E+3nMAssay Description:Inhibition of ovine COX1 by EIAMore data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
Shanghai Haini Pharmaceutical

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  730nMAssay Description:Inhibition of COX2 in LPS-stimulated and PMA-treated human U937 cells assessed as PGE2 production after 15 mins by ELISAMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member C4(Homo sapiens (Human))
University Of Auckland

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAldo-keto reductase family 1 member C1(Homo sapiens (Human))
University Of Auckland

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member C2(Homo sapiens (Human))
University Of Auckland

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  4.24E+4nMAssay Description:Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member C3(Homo sapiens (Human))
University Of Auckland

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  3.27E+4nMAssay Description:Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...More data for this Ligand-Target Pair
TargetAcid-sensing ion channel 3(Rattus norvegicus)
University Of Copenhagen

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  3.09E+5nMAssay Description:Inhibition of rat ASIC3 receptor expressed in xenopus lavies oocytes assessed as inhibition of pH 6.4-gated currents by two electrode voltage clampMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAcid-sensing ion channel 1(Rattus norvegicus)
University Of Copenhagen

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  3.47E+5nMAssay Description:Inhibition of rat ASIC1a receptor expressed in xenopus lavies oocytes assessed as inhibition of pH 6.7-gated currents by two electrode voltage clampMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetC-X-C chemokine receptor type 1/2(Homo sapiens (Human))
Domp£

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  100nMAssay Description:Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProstaglandin G/H synthase 1(Ovis aries (Sheep))
National Institute Of Pharmaceutical Education And Research

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  4.50E+3nMAssay Description:Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed ...More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
Shanghai Haini Pharmaceutical

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  2.46E+3nMAssay Description:Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mi...More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 1(Ovis aries (Sheep))
National Institute Of Pharmaceutical Education And Research

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  4.96E+3nMAssay Description:Competitive inhibition of ovine COX-1 assessed as reduction in PGE2 level using 50 nM arachidonic acid as substrate preincubated with enzyme for 5 mi...More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 1(Ovis aries (Sheep))
National Institute Of Pharmaceutical Education And Research

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50:  1.62E+4nMAssay Description:Competitive inhibition of ovine COX-1 assessed as reduction in PGE2 level using 250 nM arachidonic acid as substrate preincubated with enzyme for 5 m...More data for this Ligand-Target Pair
TargetCell division control protein 42 homolog(Homo sapiens (Human))
Nmmlsc

Curated by PubChem BioAssay
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataEC50:  6.41E+3nMAssay Description:University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
TargetProstaglandin G/H synthase 1(Ovis aries (Sheep))
National Institute Of Pharmaceutical Education And Research

Curated by ChEMBL
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataIC50: >2.00E+4nMAssay Description:Competitive inhibition of ovine COX-1 assessed as reduction in PGE2 level using 1250 nM arachidonic acid as substrate preincubated with enzyme for 5 ...More data for this Ligand-Target Pair
TargetGTPase KRas [1-37](Homo sapiens (Human))
Nmmlsc

Curated by PubChem BioAssay
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataEC50:  3.00E+4nMAssay Description:University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
TargetRas-related protein Rab-2A(Canis lupus familiaris)
Nmmlsc

Curated by PubChem BioAssay
LigandPNGBDBM50169047((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Affinity DataEC50:  3.00E+4nMAssay Description:University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay