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BDBM56450 2-[[3-isopropoxycarbonyl-5-methyl-4-(p-tolyl)-2-thienyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid::2-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonyl-thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid::2-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid::2-[[[5-methyl-4-(4-methylphenyl)-3-[oxo(propan-2-yloxy)methyl]-2-thiophenyl]amino]-oxomethyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid::3-({[3-(isopropoxycarbonyl)-5-methyl-4-(4-methylphenyl)-2-thienyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid::MLS000546138::SMR000162243::cid_3466578

SMILES: [H]C12CCC([H])(O1)C(C2C(O)=O)C(=O)Nc1sc(C)c(c1C(=O)OC(C)C)-c1ccc(C)cc1

InChI Key: InChIKey=IMDMMHSHFQTNPS-UHFFFAOYSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 56450   
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
Kallikrein 5


(Homo sapiens (Human))
BDBM56450
PNG
(2-[[3-isopropoxycarbonyl-5-methyl-4-(p-tolyl)-2-th...)
Show SMILES CC(C)OC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(O)=O)sc(C)c1-c1ccc(C)cc1
Show InChI InChI=1S/C24H27NO6S/c1-11(2)30-24(29)20-17(14-7-5-12(3)6-8-14)13(4)32-22(20)25-21(26)18-15-9-10-16(31-15)19(18)23(27)28/h5-8,11,15-16,18-19H,9-10H2,1-4H3,(H,25,26)(H,27,28)
PDB
MMDB

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PC cid
PC sid
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PCBioAssay
n/an/a 5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GH9GC8
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM56450
PNG
(2-[[3-isopropoxycarbonyl-5-methyl-4-(p-tolyl)-2-th...)
Show SMILES CC(C)OC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(O)=O)sc(C)c1-c1ccc(C)cc1
Show InChI InChI=1S/C24H27NO6S/c1-11(2)30-24(29)20-17(14-7-5-12(3)6-8-14)13(4)32-22(20)25-21(26)18-15-9-10-16(31-15)19(18)23(27)28/h5-8,11,15-16,18-19H,9-10H2,1-4H3,(H,25,26)(H,27,28)
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n/an/a>5.96E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2NZ8631
More data for this
Ligand-Target Pair
leucine aminopeptidase


(Plasmodium falciparum 3D7)
BDBM56450
PNG
(2-[[3-isopropoxycarbonyl-5-methyl-4-(p-tolyl)-2-th...)
Show SMILES CC(C)OC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(O)=O)sc(C)c1-c1ccc(C)cc1
Show InChI InChI=1S/C24H27NO6S/c1-11(2)30-24(29)20-17(14-7-5-12(3)6-8-14)13(4)32-22(20)25-21(26)18-15-9-10-16(31-15)19(18)23(27)28/h5-8,11,15-16,18-19H,9-10H2,1-4H3,(H,25,26)(H,27,28)
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Article
PCBioAssay
n/an/a 7.67E+3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening...


PubChem Bioassay (2009)


Article DOI: 10.1016/j.bioorg.2014.02.001
BindingDB Entry DOI: 10.7270/Q27W69N8
More data for this
Ligand-Target Pair