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Compile Data Set for Download or QSAR

Found 34 hits of ic50 for UniProtKB: P58335   
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
Anthrax toxin receptor 2


(Homo sapiens)		BDBM175526
PNG
(US9120744, CDE-002)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35+,41+/m1/s1
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n/an/a 58n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522442
PNG
(CHEMBL383306)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35+,41-/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522441
PNG
(CHEMBL4557794)
Show SMILES Oc1ccc(C(=O)OC[C@H]2O[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H]2OC(=O)c2ccc(O)c(O)c2O)c(O)c1O |r|
Show InChI InChI=1S/C41H32O26/c42-17-6-1-12(23(47)28(17)52)36(57)62-11-22-33(64-37(58)13-2-7-18(43)29(53)24(13)48)34(65-38(59)14-3-8-19(44)30(54)25(14)49)35(66-39(60)15-4-9-20(45)31(55)26(15)50)41(63-22)67-40(61)16-5-10-21(46)32(56)27(16)51/h1-10,22,33-35,41-56H,11H2/t22-,33-,34+,35+,41+/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522452
PNG
(CHEMBL4469305)
Show SMILES OC1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2/t22-,27+,28+,29-,34?/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50241052
PNG
(1,2,3,4,6-Pgg | 1,2,3,4,6-pentakis-O-(3,4,5-trihyd...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50485547
PNG
(7-O Methyl Neolambertellin | CHEMBL2070828)
Show SMILES COc1cccc2c3oc(=O)c(C)cc3cc(O)c12
Show InChI InChI=1S/C15H12O4/c1-8-6-9-7-11(16)13-10(14(9)19-15(8)17)4-3-5-12(13)18-2/h3-7,16H,1-2H3
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of AF546-tagged CMG2 R40C mutant binding to AF488-tagged PA E733C mutant incubated for 1 to 3 hrs prior to AF488-tagged PA E733C addition ...

Bioorg Med Chem Lett 22: 5885-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.075
BindingDB Entry DOI: 10.7270/Q2JH3Q2G
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50485548
PNG
(CHEBI:1369 | CHEMBL559789)
Show SMILES Cc1cc2cc(O)cc(O)c2c(=O)o1
Show InChI InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of AF546-tagged CMG2 R40C mutant binding to AF488-tagged PA E733C mutant incubated for 1 to 3 hrs prior to AF488-tagged PA E733C addition ...

Bioorg Med Chem Lett 22: 5885-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.075
BindingDB Entry DOI: 10.7270/Q2JH3Q2G
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50241052
PNG
(1,2,3,4,6-Pgg | 1,2,3,4,6-pentakis-O-(3,4,5-trihyd...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522447
PNG
(CHEMBL4440070)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](COC(=O)c3ccc(O)c(O)c3O)O[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@H]2OC(=O)c2ccc(O)c(O)c2O)O[C@H](COC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@H](OC(=O)c2ccc(O)c(O)c2O)[C@H]1OC(=O)c1ccc(O)c(O)c1O |r|
Show InChI InChI=1S/C68H54O43/c69-27-9-1-19(37(77)45(27)85)59(93)101-17-35-53(105-61(95)21-3-11-29(71)47(87)39(21)79)55(106-62(96)22-4-12-30(72)48(88)40(22)80)57(108-64(98)24-6-14-32(74)50(90)42(24)82)67(103-35)110-54-36(18-102-60(94)20-2-10-28(70)46(86)38(20)78)104-68(111-66(100)26-8-16-34(76)52(92)44(26)84)58(109-65(99)25-7-15-33(75)51(91)43(25)83)56(54)107-63(97)23-5-13-31(73)49(89)41(23)81/h1-16,35-36,53-58,67-92H,17-18H2/t35-,36-,53-,54-,55+,56+,57-,58-,67-,68+/m1/s1
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n/an/a 1.16E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522443
PNG
(CHEMBL4474868)
Show SMILES Oc1ccc(C(=O)OC[C@H]2OC(OC(=O)c3ccc(O)c(O)c3O)[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H]2OC(=O)c2ccc(O)c(O)c2O)c(O)c1O |r|
Show InChI InChI=1S/C41H32O26/c42-17-6-1-12(23(47)28(17)52)36(57)62-11-22-33(64-37(58)13-2-7-18(43)29(53)24(13)48)34(65-38(59)14-3-8-19(44)30(54)25(14)49)35(66-39(60)15-4-9-20(45)31(55)26(15)50)41(63-22)67-40(61)16-5-10-21(46)32(56)27(16)51/h1-10,22,33-35,41-56H,11H2/t22-,33-,34+,35-,41?/m1/s1
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n/an/a 3.42E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522448
PNG
(CHEMBL4439272)
Show SMILES [H][C@]1(O[C@H]2O[C@H](COC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@H]2OC(=O)c2ccc(O)c(O)c2O)O[C@H](COC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H]1OC(=O)c1ccc(O)c(O)c1O |r|
Show InChI InChI=1S/C68H54O43/c69-27-9-1-19(37(77)45(27)85)59(93)101-17-35-53(105-61(95)21-3-11-29(71)47(87)39(21)79)55(107-63(97)23-5-13-31(73)49(89)41(23)81)57(109-65(99)25-7-15-33(75)51(91)43(25)83)67(103-35)111-68-58(110-66(100)26-8-16-34(76)52(92)44(26)84)56(108-64(98)24-6-14-32(74)50(90)42(24)82)54(106-62(96)22-4-12-30(72)48(88)40(22)80)36(104-68)18-102-60(94)20-2-10-28(70)46(86)38(20)78/h1-16,35-36,53-58,67-92H,17-18H2/t35-,36-,53-,54-,55+,56+,57-,58+,67-,68-/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522450
PNG
(CHEMBL4570281)
Show SMILES Oc1ccc(C(=O)O[C@@H]2CO[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H]2OC(=O)c2ccc(O)c(O)c2O)c(O)c1O |r|
Show InChI InChI=1S/C33H26O21/c34-14-5-1-10(19(38)23(14)42)29(46)51-18-9-50-33(54-32(49)13-4-8-17(37)26(45)22(13)41)28(53-31(48)12-3-7-16(36)25(44)21(12)40)27(18)52-30(47)11-2-6-15(35)24(43)20(11)39/h1-8,18,27-28,33-45H,9H2/t18-,27-,28-,33+/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522451
PNG
(CHEMBL4463429)
Show SMILES [H][C@]1(O[C@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C68H54O43/c69-27-1-19(2-28(70)45(27)85)59(93)101-17-43-53(105-61(95)21-5-31(73)47(87)32(74)6-21)55(107-63(97)23-9-35(77)49(89)36(78)10-23)57(109-65(99)25-13-39(81)51(91)40(82)14-25)67(103-43)111-68-58(110-66(100)26-15-41(83)52(92)42(84)16-26)56(108-64(98)24-11-37(79)50(90)38(80)12-24)54(106-62(96)22-7-33(75)48(88)34(76)8-22)44(104-68)18-102-60(94)20-3-29(71)46(86)30(72)4-20/h1-16,43-44,53-58,67-92H,17-18H2/t43-,44-,53-,54-,55+,56+,57-,58+,67-,68-/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522453
PNG
(CHEMBL383459)
Show SMILES Oc1cc(cc(O)c1O)C(=O)O[C@@H]1CO[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C33H26O21/c34-14-1-10(2-15(35)23(14)42)29(46)51-22-9-50-33(54-32(49)13-7-20(40)26(45)21(41)8-13)28(53-31(48)12-5-18(38)25(44)19(39)6-12)27(22)52-30(47)11-3-16(36)24(43)17(37)4-11/h1-8,22,27-28,33-45H,9H2/t22-,27-,28-,33+/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522449
PNG
(CHEMBL4437267)
Show SMILES [H][C@]1(O[C@H](OC(=O)c2ccc(O)c(O)c2O)[C@H](OC(=O)c2ccc(O)c(O)c2O)[C@H]1OC(=O)c1ccc(O)c(O)c1O)[C@H](COC(=O)c1ccc(O)c(O)c1O)OC(=O)c1ccc(O)c(O)c1O |r|
Show InChI InChI=1S/C41H32O26/c42-17-6-1-12(23(47)28(17)52)36(57)62-11-22(63-37(58)13-2-7-18(43)29(53)24(13)48)33-34(64-38(59)14-3-8-19(44)30(54)25(14)49)35(65-39(60)15-4-9-20(45)31(55)26(15)50)41(66-33)67-40(61)16-5-10-21(46)32(56)27(16)51/h1-10,22,33-35,41-56H,11H2/t22-,33-,34-,35+,41+/m0/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522446
PNG
(CHEMBL4521362)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C68H54O43/c69-27-1-19(2-28(70)45(27)85)59(93)101-17-43-53(105-61(95)21-5-31(73)47(87)32(74)6-21)55(106-62(96)22-7-33(75)48(88)34(76)8-22)57(108-64(98)24-11-37(79)50(90)38(80)12-24)67(103-43)110-54-44(18-102-60(94)20-3-29(71)46(86)30(72)4-20)104-68(111-66(100)26-15-41(83)52(92)42(84)16-26)58(109-65(99)25-13-39(81)51(91)40(82)14-25)56(54)107-63(97)23-9-35(77)49(89)36(78)10-23/h1-16,43-44,53-58,67-92H,17-18H2/t43-,44-,53-,54-,55+,56+,57-,58-,67-,68+/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522445
PNG
(CHEMBL4555734)
Show SMILES Oc1ccc(C(=O)O[C@@H]2CO[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H]2OC(=O)c2ccc(O)c(O)c2O)c(O)c1O |r|
Show InChI InChI=1S/C33H26O21/c34-14-5-1-10(19(38)23(14)42)29(46)51-18-9-50-33(54-32(49)13-4-8-17(37)26(45)22(13)41)28(53-31(48)12-3-7-16(36)25(44)21(12)40)27(18)52-30(47)11-2-6-15(35)24(43)20(11)39/h1-8,18,27-28,33-45H,9H2/t18-,27-,28-,33-/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50522444
PNG
(CHEMBL4446670)
Show SMILES Oc1ccc(C(=O)OC[C@H]2O[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H]2OC(=O)c2ccc(O)c(O)c2O)c(O)c1O |r|
Show InChI InChI=1S/C41H32O26/c42-17-6-1-12(23(47)28(17)52)36(57)62-11-22-33(64-37(58)13-2-7-18(43)29(53)24(13)48)34(65-38(59)14-3-8-19(44)30(54)25(14)49)35(66-39(60)15-4-9-20(45)31(55)26(15)50)41(63-22)67-40(61)16-5-10-21(46)32(56)27(16)51/h1-10,22,33-35,41-56H,11H2/t22-,33-,34+,35+,41-/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...

J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50056937
PNG
(3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoi...)
Show SMILES OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM23417
PNG
(α-CA inhibitor, 4 | (-)-Epicatechin | (2R,3R)...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50337364
PNG
(3-methoxy-4-hydroxybenzoic acid | 4-Hydroxy-3-meth...)
Show SMILES COc1cc(ccc1O)C(O)=O
Show InChI InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50100861
PNG
(3,4-Dihydroxybenzoate, VIII | 3,4-dihydroxybenzoic...)
Show SMILES OC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM41957
PNG
(3-(3,4-dihydroxyphenyl)propanoic acid | 3-(3,4-dih...)
Show SMILES OC(=O)CCc1ccc(O)c(O)c1
Show InChI InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM55121
PNG
(3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...)
Show SMILES NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50242283
PNG
(3,4-dihydroxymethylbenzoate | CHEMBL486027 | Methy...)
Show SMILES COC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM60986
PNG
(MLS001335996 | SMR000857330 | TANNIC ACID | cid_16...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50187665
PNG
((-)-epigallocatechin | CHEMBL47386)
Show SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50032154
PNG
(3,4,5-Trihydroxy-benzoic acid propyl ester | CHEMB...)
Show SMILES CCCOC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
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n/an/a>3.00E+5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)		BDBM50187133
PNG
(3,4,5-Trihydroxy-benzoic acid methyl ester | CHEMB...)
Show SMILES COC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
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n/an/a>3.00E+5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli...

J Med Chem 56: 1940-5 (2013)


Article DOI: 10.1021/jm301558t
BindingDB Entry DOI: 10.7270/Q2BP05Q3
More data for this
Ligand-Target Pair