BDBM85511 CAS_74103-07-4::KETOROLAC::Ketorolac tris salt::Toradol

SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1

InChI Key InChIKey=OZWKMVRBQXNZKK-UHFFFAOYSA-N

Data  9 KI  15 IC50  1 Kd  1 ITC

PDB links: 2 PDB IDs match this monomer.

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 25 hits for monomerid = 85511   

TargetProstaglandin G/H synthase 1(Homo sapiens (Human))
St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataKi:  0.190nMMore data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataKi:  75nMMore data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataKi:  86nMMore data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataKi:  180nMMore data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 1(Homo sapiens (Human))
St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataKi:  270nMMore data for this Ligand-Target Pair
TargetFatty acid-binding protein, intestinal(Homo sapiens (Human))
Monash University

LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataKi:  9.40E+3nM ΔG°:  -13.0kcal/moleT: 2°CAssay Description:Briefly, steady-state fluorescence spectra of ANS binding was monitored by measuring the increase in fluorescence signal between 450?550 nm following...More data for this Ligand-Target Pair
TargetFatty acid-binding protein, liver(Rattus norvegicus (Rat))
Monash University (Parkville Campus)

Curated by ChEMBL
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataKi:  1.16E+4nMAssay Description:Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP high binding affinity site expressed in Escherichia coli BL21 by co...More data for this Ligand-Target Pair
TargetFatty acid-binding protein, liver(Rattus norvegicus (Rat))
Monash University (Parkville Campus)

Curated by ChEMBL
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataKi:  1.19E+5nMAssay Description:Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP low binding affinity site expressed in Escherichia coli BL21 by com...More data for this Ligand-Target Pair
TargetAlbumin(Homo sapiens (Human))
Molecular Discovery Ltd.

Curated by ChEMBL
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataKi:  1.00E+14nMAssay Description:Binding affinity towards human serum albuminMore data for this Ligand-Target Pair
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 2.00E+3nMAssay Description:Inhibition of RAC1/CDC42 in human ovarian cancer cellsMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase PAK 1(Homo sapiens (Human))
Kagoshima University

Curated by ChEMBL
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 3.60E+4nMAssay Description:Inhibition of PAK1 in human A549 cells using myelin basic protein as substrate preincubated for 24 hrs followed by PAK1 immunoprecipation and substra...More data for this Ligand-Target Pair
TargetATP-binding cassette sub-family C member 4(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 2.70E+3nMAssay Description:Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
TargetATP-binding cassette sub-family C member 3(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...More data for this Ligand-Target Pair
TargetATP-binding cassette sub-family C member 2(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
TargetBile salt export pump(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 140nMAssay Description:Inhibition of recombinant human COX2 using arachidonic acid as substrate measured after 2 to 5 minsMore data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 6.05E+4nMAssay Description:Instantaneous inhibition of human COX2 measured immediately after incubation of enzyme with compoundMore data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 120nMAssay Description:Inhibition of human COX2 measured after pre-incubation of enzyme with compoundMore data for this Ligand-Target Pair
TargetCaspase-9(Homo sapiens (Human))
University of Colorado

LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 850nMpH: 7.4Assay Description:Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...More data for this Ligand-Target Pair
TargetCaspase-5(Homo sapiens (Human))
University of Colorado

LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 1.00E+3nMpH: 7.4Assay Description:Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...More data for this Ligand-Target Pair
TargetCaspase-4(Homo sapiens (Human))
University of Colorado

LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 860nMpH: 7.4Assay Description:Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...More data for this Ligand-Target Pair
TargetCaspase-3(Homo sapiens (Human))
University of Colorado

LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 2.50E+3nMpH: 7.4Assay Description:Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
University of Colorado

LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 1.80E+4nMpH: 7.4Assay Description:Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...More data for this Ligand-Target Pair
TargetFatty acid-binding protein, intestinal(Homo sapiens (Human))
Monash University

LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataKd:  5.67E+4nMpH: 8.0 T: 2°CAssay Description:ITC experiments were carried out using an iTC200 microcalorimeter (MicroCal) with coin shaped sample cell (200 μL) at 37 C with stirring at 1000...More data for this Ligand-Target Pair
TargetProstaglandin-H2 D-isomerase(Mus musculus)
Sterling Research Group

Curated by ChEMBL
LigandPNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Affinity DataIC50: 230nMAssay Description:Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomesMore data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 85511   

CellIntestinal fatty acid-binding protein (hIFABP)(Homo sapiens (Human))
Monash University

SyringePNGBDBM85511(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
ITC DataΔG°: -6.02kcal/mole −TΔS°: -6.09kcal/mole ΔH°: 0.0717kcal/mole logk: 1.76E+4
pH: 8.0 T: 37.00°C