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3 similar compounds to monomer 50156226

Compile data set for download or QSAR
Wt: 246.3
BDBM50140320
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Wt: 292.3
BDBM50156236
Wt: 439.5
BDBM50156228

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50140320,50156236,50156228   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50140320
PNG
(2-[4-(2-Oxo-cyclopentylmethyl)-phenyl]-propionic a...)
Show SMILES CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1
Show InChI InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
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Article
PubMed
n/an/a 6.50E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory potency against Prostaglandin G/H synthase 1 in human whole blood assay


Bioorg Med Chem Lett 14: 1201-3 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.047
BindingDB Entry DOI: 10.7270/Q27P8XTN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50140320
PNG
(2-[4-(2-Oxo-cyclopentylmethyl)-phenyl]-propionic a...)
Show SMILES CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1
Show InChI InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
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PubMed
n/an/a 1.35E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory potency against cyclooxygenase-2 in human whole blood assay


Bioorg Med Chem Lett 14: 1201-3 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.047
BindingDB Entry DOI: 10.7270/Q27P8XTN
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156228
PNG
(CHEMBL3781179)
Show SMILES COc1ccc(cc1N1CCN(C)CC1)S(=O)(=O)NCCc1cccc2ccccc12
Show InChI InChI=1S/C24H29N3O3S/c1-26-14-16-27(17-15-26)23-18-21(10-11-24(23)30-2)31(28,29)25-13-12-20-8-5-7-19-6-3-4-9-22(19)20/h3-11,18,25H,12-17H2,1-2H3
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n/an/a 0.920n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00466
BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50140320
PNG
(2-[4-(2-Oxo-cyclopentylmethyl)-phenyl]-propionic a...)
Show SMILES CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1
Show InChI InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 14: 1201-3 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.047
BindingDB Entry DOI: 10.7270/Q27P8XTN
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50156236
PNG
(CHEMBL3780048)
Show SMILES Cc1ccncc1-c1cccc2n(ncc12)-c1cscn1
Show InChI InChI=1S/C16H12N4S/c1-11-5-6-17-7-13(11)12-3-2-4-15-14(12)8-19-20(15)16-9-21-10-18-16/h2-10H,1H3
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n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


ACS Med Chem Lett 7: 40-5 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00310
BindingDB Entry DOI: 10.7270/Q2TH8PK5
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50140320
PNG
(2-[4-(2-Oxo-cyclopentylmethyl)-phenyl]-propionic a...)
Show SMILES CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1
Show InChI InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 1201-3 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.047
BindingDB Entry DOI: 10.7270/Q27P8XTN
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50156236
PNG
(CHEMBL3780048)
Show SMILES Cc1ccncc1-c1cccc2n(ncc12)-c1cscn1
Show InChI InChI=1S/C16H12N4S/c1-11-5-6-17-7-13(11)12-3-2-4-15-14(12)8-19-20(15)16-9-21-10-18-16/h2-10H,1H3
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity...


ACS Med Chem Lett 7: 40-5 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00310
BindingDB Entry DOI: 10.7270/Q2TH8PK5
More data for this
Ligand-Target Pair