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9 similar compounds to monomer 95591

Compile data set for download or QSAR
Wt: 329.3
BDBM40502
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Wt: 315.3
BDBM38380
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Wt: 400.4
BDBM74107
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Wt: 355.4
BDBM74275
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Wt: 370.3
BDBM95581
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Wt: 386.4
BDBM95588
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Wt: 400.4
BDBM95603
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Wt: 417.5
BDBM50024924
Wt: 447.5
BDBM50024901

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 40502,38380,74107,74275,95581,95588,95603,50024924,50024901   
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
diphosphomevalonate decarboxylase


(Streptococcus pneumoniae D39)
BDBM38380
PNG
(MLS000054673 | N-(2-methylpropyl)-2-[(4-oxidanylid...)
Show SMILES CC(C)CNC(=O)COc1ccc2c3CCCc3c(=O)oc2c1
Show InChI InChI=1S/C18H21NO4/c1-11(2)9-19-17(20)10-22-12-6-7-14-13-4-3-5-15(13)18(21)23-16(14)8-12/h6-8,11H,3-5,9-10H2,1-2H3,(H,19,20)
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UniProtKB/TrEMBL

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n/an/a 6.54E+4n/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 C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2N014XN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM40502
PNG
(MLS000054691 | N-(3-methylbutyl)-2-[(4-oxidanylide...)
Show SMILES CC(C)CCNC(=O)COc1ccc2c3CCCc3c(=O)oc2c1
Show InChI InChI=1S/C19H23NO4/c1-12(2)8-9-20-18(21)11-23-13-6-7-15-14-4-3-5-16(14)19(22)24-17(15)10-13/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,20,21)
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n/an/an/an/a 1.33E+4n/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2F47MJ9
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74107
PNG
(2-[(6-keto-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl...)
Show SMILES CC(Oc1ccc2c3CCCCc3c(=O)oc2c1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C22H28N2O5/c1-15(21(25)23-8-9-24-10-12-27-13-11-24)28-16-6-7-18-17-4-2-3-5-19(17)22(26)29-20(18)14-16/h6-7,14-15H,2-5,8-13H2,1H3,(H,23,25)
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n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74275
PNG
(7-[2-(2-ethyl-1-piperidinyl)-2-oxoethoxy]-2,3-dihy...)
Show SMILES CCC1CCCCN1C(=O)COc1ccc2c3CCCc3c(=O)oc2c1
Show InChI InChI=1S/C21H25NO4/c1-2-14-6-3-4-11-22(14)20(23)13-25-15-9-10-17-16-7-5-8-18(16)21(24)26-19(17)12-15/h9-10,12,14H,2-8,11,13H2,1H3
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n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
nuclear receptor subfamily 5 group A member 2 isoform 2


(Homo sapiens (Human))
BDBM95581
PNG
(1-[1-oxo-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c][1]...)
Show SMILES NC(=O)C1CCN(CC1)C(=O)COc1ccc2c3CCCc3c(=O)oc2c1
Show InChI InChI=1S/C20H22N2O5/c21-19(24)12-6-8-22(9-7-12)18(23)11-26-13-4-5-15-14-2-1-3-16(14)20(25)27-17(15)10-13/h4-5,10,12H,1-3,6-9,11H2,(H2,21,24)
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n/an/a>3.59E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q22F7M18
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50024901
PNG
(CHEMBL3335028)
Show SMILES COc1cccc(CC2CCN(CCOc3ccc4c5CCCCc5c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C28H33NO4/c1-31-22-6-4-5-21(18-22)17-20-11-13-29(14-12-20)15-16-32-23-9-10-25-24-7-2-3-8-26(24)28(30)33-27(25)19-23/h4-6,9-10,18-20H,2-3,7-8,11-17H2,1H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Eastern Mediterranean University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method


Bioorg Med Chem 22: 5141-54 (2014)


Article DOI: 10.1016/j.bmc.2014.08.016
BindingDB Entry DOI: 10.7270/Q2WH2RKB
More data for this
Ligand-Target Pair
nuclear receptor subfamily 5 group A member 2 isoform 2


(Homo sapiens (Human))
BDBM95603
PNG
(2-[(6-keto-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl...)
Show SMILES O=C(COc1ccc2c3CCCCc3c(=O)oc2c1)NCCCN1CCOCC1
Show InChI InChI=1S/C22H28N2O5/c25-21(23-8-3-9-24-10-12-27-13-11-24)15-28-16-6-7-18-17-4-1-2-5-19(17)22(26)29-20(18)14-16/h6-7,14H,1-5,8-13,15H2,(H,23,25)
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n/an/a>3.59E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q22F7M18
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50024901
PNG
(CHEMBL3335028)
Show SMILES COc1cccc(CC2CCN(CCOc3ccc4c5CCCCc5c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C28H33NO4/c1-31-22-6-4-5-21(18-22)17-20-11-13-29(14-12-20)15-16-32-23-9-10-25-24-7-2-3-8-26(24)28(30)33-27(25)19-23/h4-6,9-10,18-20H,2-3,7-8,11-17H2,1H3
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n/an/a 3.72E+4n/an/an/an/an/an/a



Eastern Mediterranean University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method


Bioorg Med Chem 22: 5141-54 (2014)


Article DOI: 10.1016/j.bmc.2014.08.016
BindingDB Entry DOI: 10.7270/Q2WH2RKB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50024924
PNG
(CHEMBL3335027)
Show SMILES O=c1oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2c2CCCCc12
Show InChI InChI=1S/C27H31NO3/c29-27-25-9-5-4-8-23(25)24-11-10-22(19-26(24)31-27)30-17-16-28-14-12-21(13-15-28)18-20-6-2-1-3-7-20/h1-3,6-7,10-11,19,21H,4-5,8-9,12-18H2
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n/an/a 8.10E+3n/an/an/an/an/an/a



Eastern Mediterranean University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method


Bioorg Med Chem 22: 5141-54 (2014)


Article DOI: 10.1016/j.bmc.2014.08.016
BindingDB Entry DOI: 10.7270/Q2WH2RKB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50024924
PNG
(CHEMBL3335027)
Show SMILES O=c1oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2c2CCCCc12
Show InChI InChI=1S/C27H31NO3/c29-27-25-9-5-4-8-23(25)24-11-10-22(19-26(24)31-27)30-17-16-28-14-12-21(13-15-28)18-20-6-2-1-3-7-20/h1-3,6-7,10-11,19,21H,4-5,8-9,12-18H2
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n/an/a>4.00E+4n/an/an/an/an/an/a



Eastern Mediterranean University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method


Bioorg Med Chem 22: 5141-54 (2014)


Article DOI: 10.1016/j.bmc.2014.08.016
BindingDB Entry DOI: 10.7270/Q2WH2RKB
More data for this
Ligand-Target Pair
nuclear receptor subfamily 5 group A member 2 isoform 2


(Homo sapiens (Human))
BDBM95588
PNG
(2-[(6-keto-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl...)
Show SMILES O=C(COc1ccc2c3CCCCc3c(=O)oc2c1)NCCN1CCOCC1
Show InChI InChI=1S/C21H26N2O5/c24-20(22-7-8-23-9-11-26-12-10-23)14-27-15-5-6-17-16-3-1-2-4-18(16)21(25)28-19(17)13-15/h5-6,13H,1-4,7-12,14H2,(H,22,24)
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n/an/a>3.58E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q22F7M18
More data for this
Ligand-Target Pair