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Compile Data Set for Download or QSAR

Found 4 hits of kd data for polymerid = 49001103   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Efflux pump membrane transporter


(Escherichia coli)
BDBM50336500
PNG
((E)-N-(9-(2-(ethoxycarbonyl)phenyl)-6-(ethylamino)...)
Show SMILES CCNc1cc2oc3c\c(=N/CC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C |(-6.01,-19.07,;-4.68,-18.3,;-3.35,-19.07,;-2.01,-18.31,;-.68,-19.08,;.65,-18.3,;1.98,-19.07,;3.32,-18.3,;4.65,-19.07,;5.99,-18.3,;7.32,-19.07,;7.32,-20.61,;8.66,-21.38,;5.98,-16.75,;7.31,-15.98,;4.65,-15.99,;3.33,-16.76,;1.99,-15.98,;1.99,-14.45,;.66,-13.68,;.65,-12.15,;1.99,-11.37,;3.33,-12.14,;3.33,-13.68,;4.66,-14.45,;4.2,-15.5,;6.2,-14.46,;6.98,-13.13,;8.52,-13.14,;.65,-16.75,;-.68,-15.99,;-2.01,-16.76,;-3.34,-15.99,)|
Show InChI InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/b30-24+
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
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CHEMBL
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.03E+4n/an/an/a8.4n/a



Iowa State University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli K-12 multidrug efflux protein AcrB at pH 8.4 by equilibrium dialysis method


Antimicrob Agents Chemother 52: 3052-60 (2008)


Article DOI: 10.1128/AAC.00475-08
BindingDB Entry DOI: 10.7270/Q2BC3ZT0
More data for this
Ligand-Target Pair
Efflux pump membrane transporter


(Escherichia coli)
BDBM81507
PNG
(MC-207,110)
Show SMILES [#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22?/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

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DrugBank
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 1.10E+5n/an/an/a6.0n/a



University of Oklahoma



Assay Description
Binding of inhibitors and substrates to immobilized AcrB.


Chem Biol 18: 454-63 (2011)


Article DOI: 10.1016/j.chembiol.2011.02.011
BindingDB Entry DOI: 10.7270/Q2DN43JT
More data for this
Ligand-Target Pair
Efflux pump membrane transporter


(Escherichia coli)
BDBM282
PNG
((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 5.30E+5n/an/an/a7.5n/a



University of Oklahoma



Assay Description
Binding of inhibitors and substrates to immobilized AcrB.


Chem Biol 18: 454-63 (2011)


Article DOI: 10.1016/j.chembiol.2011.02.011
BindingDB Entry DOI: 10.7270/Q2DN43JT
More data for this
Ligand-Target Pair
Efflux pump membrane transporter


(Escherichia coli)
BDBM81507
PNG
(MC-207,110)
Show SMILES [#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22?/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 5.90E+5n/an/an/a7.5n/a



University of Oklahoma



Assay Description
Binding of inhibitors and substrates to immobilized AcrB.


Chem Biol 18: 454-63 (2011)


Article DOI: 10.1016/j.chembiol.2011.02.011
BindingDB Entry DOI: 10.7270/Q2DN43JT
More data for this
Ligand-Target Pair