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Compile Data Set for Download or QSAR

Found 450 hits with Last Name = 'qiao' and Initial = 'c'   
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
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411457
PNG
(CHEMBL1162040)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2c(O)cccc2F)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H17FN6O8S/c18-7-2-1-3-8(25)10(7)16(28)23-33(29,30)31-4-9-12(26)13(27)17(32-9)24-6-22-11-14(19)20-5-21-15(11)24/h1-3,5-6,9,12-13,17,25-27H,4H2,(H,23,28)(H2,19,20,21)/t9-,12-,13-,17-/m1/s1
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 7.30n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411473
PNG
(CHEMBL1162033)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(Cl)cc2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H17ClN6O8S/c18-7-1-2-8(9(25)3-7)16(28)23-33(29,30)31-4-10-12(26)13(27)17(32-10)24-6-22-11-14(19)20-5-21-15(11)24/h1-3,5-6,10,12-13,17,25-27H,4H2,(H,23,28)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
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 12n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411474
PNG
(CHEMBL1162035)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(F)cc2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H17FN6O8S/c18-7-1-2-8(9(25)3-7)16(28)23-33(29,30)31-4-10-12(26)13(27)17(32-10)24-6-22-11-14(19)20-5-21-15(11)24/h1-3,5-6,10,12-13,17,25-27H,4H2,(H,23,28)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
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 12n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411456
PNG
(CHEMBL1162037)
Show SMILES Cc1ccc(C(=O)NS(=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c(O)c1 |r|
Show InChI InChI=1S/C18H20N6O8S/c1-8-2-3-9(10(25)4-8)17(28)23-33(29,30)31-5-11-13(26)14(27)18(32-11)24-7-22-12-15(19)20-6-21-16(12)24/h2-4,6-7,11,13-14,18,25-27H,5H2,1H3,(H,23,28)(H2,19,20,21)/t11-,13-,14-,18-/m1/s1
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 14n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411468
PNG
(CHEMBL1162034)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cc(Cl)ccc2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H17ClN6O8S/c18-7-1-2-9(25)8(3-7)16(28)23-33(29,30)31-4-10-12(26)13(27)17(32-10)24-6-22-11-14(19)20-5-21-15(11)24/h1-3,5-6,10,12-13,17,25-27H,4H2,(H,23,28)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
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 20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411448
PNG
(CHEMBL1162036)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(Br)cc2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H17BrN6O8S/c18-7-1-2-8(9(25)3-7)16(28)23-33(29,30)31-4-10-12(26)13(27)17(32-10)24-6-22-11-14(19)20-5-21-15(11)24/h1-3,5-6,10,12-13,17,25-27H,4H2,(H,23,28)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
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 21n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411466
PNG
(CHEMBL1162030)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2F)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H17FN6O7S/c18-9-4-2-1-3-8(9)16(27)23-32(28,29)30-5-10-12(25)13(26)17(31-10)24-7-22-11-14(19)20-6-21-15(11)24/h1-4,6-7,10,12-13,17,25-26H,5H2,(H,23,27)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
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 38n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411451
PNG
(CHEMBL1162039)
Show SMILES Nc1ccc(C(=O)NS(=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c(O)c1 |r|
Show InChI InChI=1S/C17H19N7O8S/c18-7-1-2-8(9(25)3-7)16(28)23-33(29,30)31-4-10-12(26)13(27)17(32-10)24-6-22-11-14(19)20-5-21-15(11)24/h1-3,5-6,10,12-13,17,25-27H,4,18H2,(H,23,28)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
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 40n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411467
PNG
(CHEMBL1162032)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cccc(Cl)c2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H17ClN6O8S/c18-8-3-1-2-7(11(8)25)16(28)23-33(29,30)31-4-9-12(26)13(27)17(32-9)24-6-22-10-14(19)20-5-21-15(10)24/h1-3,5-6,9,12-13,17,25-27H,4H2,(H,23,28)(H2,19,20,21)/t9-,12-,13-,17-/m1/s1
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 61n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411458
PNG
(CHEMBL438072)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H18N6O7S/c18-14-11-15(20-7-19-14)23(8-21-11)17-13(25)12(24)10(30-17)6-29-31(27,28)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H,22,26)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
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 92n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411470
PNG
(CHEMBL1162041)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H18N6O9S/c18-14-10-15(20-5-19-14)23(6-21-10)17-13(27)12(26)9(32-17)4-31-33(29,30)22-16(28)7-2-1-3-8(24)11(7)25/h1-3,5-6,9,12-13,17,24-27H,4H2,(H,22,28)(H2,18,19,20)/t9-,12-,13-,17-/m1/s1
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 137n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411460
PNG
(CHEMBL1162045)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cccnc2Cl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H16ClN7O7S/c17-12-7(2-1-3-19-12)15(27)23-32(28,29)30-4-8-10(25)11(26)16(31-8)24-6-22-9-13(18)20-5-21-14(9)24/h1-3,5-6,8,10-11,16,25-26H,4H2,(H,23,27)(H2,18,20,21)/t8-,10-,11-,16-/m1/s1
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 175n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50446676
PNG
(CHEMBL1230349)
Show SMILES CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,11+,15-/m1/s1
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 270n/an/an/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrat...

Bioorg Med Chem 22: 1726-35 (2014)


Article DOI: 10.1016/j.bmc.2014.01.017
BindingDB Entry DOI: 10.7270/Q2Q81FJT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50013032
PNG
(CHEMBL1604170)
Show SMILES OC(=O)c1cccc(NC(=S)NC(=O)c2ccc(cc2)-c2ccccc2)c1
Show InChI InChI=1S/C21H16N2O3S/c24-19(16-11-9-15(10-12-16)14-5-2-1-3-6-14)23-21(27)22-18-8-4-7-17(13-18)20(25)26/h1-13H,(H,25,26)(H2,22,23,24,27)
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 348n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using L-dopachrome methyl ester as substrate incub...

J Med Chem 57: 3737-45 (2014)


Article DOI: 10.1021/jm401908w
BindingDB Entry DOI: 10.7270/Q2QN68BR
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411471
PNG
(CHEMBL437891)
Show SMILES Nc1ccccc1C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C17H19N7O7S/c18-9-4-2-1-3-8(9)16(27)23-32(28,29)30-5-10-12(25)13(26)17(31-10)24-7-22-11-14(19)20-6-21-15(11)24/h1-4,6-7,10,12-13,17,25-26H,5,18H2,(H,23,27)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
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 770n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50446673
PNG
(CHEMBL3113591)
Show SMILES CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C17H26N6O7S/c1-17(2,3)13(26)16(27)22-31(28,29)30-5-8-4-9(12(25)11(8)24)23-7-21-10-14(18)19-6-20-15(10)23/h6-9,11-13,24-26H,4-5H2,1-3H3,(H,22,27)(H2,18,19,20)/t8-,9-,11-,12+,13+/m1/s1
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 870n/an/an/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrat...

Bioorg Med Chem 22: 1726-35 (2014)


Article DOI: 10.1016/j.bmc.2014.01.017
BindingDB Entry DOI: 10.7270/Q2Q81FJT
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50446674
PNG
(CHEMBL3113590)
Show SMILES CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](F)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C16H23FN6O7S/c1-16(2,3)11(25)14(26)22-31(27,28)29-4-7-10(24)8(17)15(30-7)23-6-21-9-12(18)19-5-20-13(9)23/h5-8,10-11,15,24-25H,4H2,1-3H3,(H,22,26)(H2,18,19,20)/t7-,8-,10-,11+,15-/m1/s1
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 990n/an/an/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrat...

Bioorg Med Chem 22: 1726-35 (2014)


Article DOI: 10.1016/j.bmc.2014.01.017
BindingDB Entry DOI: 10.7270/Q2Q81FJT
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411464
PNG
(CHEMBL392739)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNC(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H19N7O6/c19-14-11-15(22-6-21-14)25(7-23-11)17-13(28)12(27)10(31-17)5-20-18(30)24-16(29)8-3-1-2-4-9(8)26/h1-4,6-7,10,12-13,17,26-28H,5H2,(H2,19,21,22)(H2,20,24,29,30)/t10-,12-,13-,17-/m1/s1
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 1.25E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50446675
PNG
(CHEMBL3113589)
Show SMILES CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10+,11+,15-/m1/s1
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 1.73E+3n/an/an/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrat...

Bioorg Med Chem 22: 1726-35 (2014)


Article DOI: 10.1016/j.bmc.2014.01.017
BindingDB Entry DOI: 10.7270/Q2Q81FJT
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411455
PNG
(CHEMBL1162050)
Show SMILES COC(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H16N6O8S/c1-24-12(21)17-27(22,23)25-2-5-7(19)8(20)11(26-5)18-4-16-6-9(13)14-3-15-10(6)18/h3-5,7-8,11,19-20H,2H2,1H3,(H,17,21)(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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 2.50E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411462
PNG
(CHEMBL1162044)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cccnc2F)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H16FN7O7S/c17-12-7(2-1-3-19-12)15(27)23-32(28,29)30-4-8-10(25)11(26)16(31-8)24-6-22-9-13(18)20-5-21-14(9)24/h1-3,5-6,8,10-11,16,25-26H,4H2,(H,23,27)(H2,18,20,21)/t8-,10-,11-,16-/m1/s1
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 2.90E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50446672
PNG
(CHEMBL3113592)
Show SMILES CC(C)(CO)[C@@H](O)CNS(=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C16H27N7O7S/c1-16(2,5-24)9(25)4-22-31(28,29)21-3-8-11(26)12(27)15(30-8)23-7-20-10-13(17)18-6-19-14(10)23/h6-9,11-12,15,21-22,24-27H,3-5H2,1-2H3,(H2,17,18,19)/t8-,9+,11-,12-,15-/m1/s1
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 3.47E+3n/an/an/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrat...

Bioorg Med Chem 22: 1726-35 (2014)


Article DOI: 10.1016/j.bmc.2014.01.017
BindingDB Entry DOI: 10.7270/Q2Q81FJT
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411461
PNG
(CHEMBL1162043)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc[nH]c2=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H17N7O8S/c17-12-9-13(20-5-19-12)23(6-21-9)16-11(25)10(24)8(31-16)4-30-32(28,29)22-15(27)7-2-1-3-18-14(7)26/h1-3,5-6,8,10-11,16,24-25H,4H2,(H,18,26)(H,22,27)(H2,17,19,20)/t8-,10-,11-,16-/m1/s1
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 3.70E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411446
PNG
(CHEMBL1162038)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(cc2O)C(F)(F)F)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H17F3N6O8S/c19-18(20,21)7-1-2-8(9(28)3-7)16(31)26-36(32,33)34-4-10-12(29)13(30)17(35-10)27-6-25-11-14(22)23-5-24-15(11)27/h1-3,5-6,10,12-13,17,28-30H,4H2,(H,26,31)(H2,22,23,24)/t10-,12-,13-,17-/m1/s1
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 4.38E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50013033
PNG
(CHEMBL3261381)
Show SMILES COc1cc(cc(Br)c1OCC(O)=O)-c1nc2ccccc2s1
Show InChI InChI=1S/C16H12BrNO4S/c1-21-12-7-9(6-10(17)15(12)22-8-14(19)20)16-18-11-4-2-3-5-13(11)23-16/h2-7H,8H2,1H3,(H,19,20)
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 4.52E+3n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using L-dopachrome methyl ester as substrate incub...

J Med Chem 57: 3737-45 (2014)


Article DOI: 10.1021/jm401908w
BindingDB Entry DOI: 10.7270/Q2QN68BR
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50013041
PNG
(CHEMBL3261385)
Show SMILES COc1ccc(cc1NC(=S)NC(=O)c1cc2ccccc2o1)C(O)=O
Show InChI InChI=1S/C18H14N2O5S/c1-24-14-7-6-11(17(22)23)8-12(14)19-18(26)20-16(21)15-9-10-4-2-3-5-13(10)25-15/h2-9H,1H3,(H,22,23)(H2,19,20,21,26)
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 5.14E+3n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using L-dopachrome methyl ester as substrate incub...

J Med Chem 57: 3737-45 (2014)


Article DOI: 10.1021/jm401908w
BindingDB Entry DOI: 10.7270/Q2QN68BR
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411453
PNG
(CHEMBL609979)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H17N7O9S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(33-17)5-32-34(30,31)22-16(27)8-3-1-2-4-9(8)24(28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
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 7.32E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411450
PNG
(CHEMBL1162048)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)C2CCCCC2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H24N6O7S/c18-14-11-15(20-7-19-14)23(8-21-11)17-13(25)12(24)10(30-17)6-29-31(27,28)22-16(26)9-4-2-1-3-5-9/h7-10,12-13,17,24-25H,1-6H2,(H,22,26)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
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 1.73E+4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411454
PNG
(CHEMBL1162031)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2Cl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H17ClN6O7S/c18-9-4-2-1-3-8(9)16(27)23-32(28,29)30-5-10-12(25)13(26)17(31-10)24-7-22-11-14(19)20-6-21-15(11)24/h1-4,6-7,10,12-13,17,25-26H,5H2,(H,23,27)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
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 1.81E+4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411459
PNG
(CHEMBL1162053)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
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 3.65E+4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411447
PNG
(CHEMBL1162047)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)C2CCCC2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H22N6O7S/c17-13-10-14(19-6-18-13)22(7-20-10)16-12(24)11(23)9(29-16)5-28-30(26,27)21-15(25)8-3-1-2-4-8/h6-9,11-12,16,23-24H,1-5H2,(H,21,25)(H2,17,18,19)/t9-,11-,12-,16-/m1/s1
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 4.98E+4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411452
PNG
(CHEMBL1162042)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H18N6O9S/c18-14-11-15(20-5-19-14)23(6-21-11)17-13(27)12(26)10(32-17)4-31-33(29,30)22-16(28)7-1-2-8(24)9(25)3-7/h1-3,5-6,10,12-13,17,24-27H,4H2,(H,22,28)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411472
PNG
(CHEMBL1162049)
Show SMILES CC(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H16N6O7S/c1-5(19)17-26(22,23)24-2-6-8(20)9(21)12(25-6)18-4-16-7-10(13)14-3-15-11(7)18/h3-4,6,8-9,12,20-21H,2H2,1H3,(H,17,19)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411463
PNG
(CHEMBL1162052)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H13F4N9O7S/c18-6-5(7(19)9(21)10(8(6)20)27-29-23)16(33)28-38(34,35)36-1-4-12(31)13(32)17(37-4)30-3-26-11-14(22)24-2-25-15(11)30/h2-4,12-13,17,31-32H,1H2,(H,28,33)(H2,22,24,25)/t4-,12-,13-,17-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411449
PNG
(CHEMBL238486)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNC(=O)c2coc3ccccc3c2=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H18N6O6/c21-17-13-18(24-7-23-17)26(8-25-13)20-16(29)15(28)12(32-20)5-22-19(30)10-6-31-11-4-2-1-3-9(11)14(10)27/h1-4,6-8,12,15-16,20,28-29H,5H2,(H,22,30)(H2,21,23,24)/t12-,15-,16-,20-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411465
PNG
(CHEMBL1162051)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)Cc2ccccc2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H20N6O7S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)11(31-18)7-30-32(28,29)23-12(25)6-10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,26-27H,6-7H2,(H,23,25)(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)		BDBM50411469
PNG
(CHEMBL1162046)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)N2CCOCC2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H21N7O8S/c16-12-9-13(18-6-17-12)22(7-19-9)14-11(24)10(23)8(30-14)5-29-31(26,27)20-15(25)21-1-3-28-4-2-21/h6-8,10-11,14,23-24H,1-5H2,(H,20,25)(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay

J Med Chem 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 0.150n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay

Bioorg Med Chem Lett 27: 1341-1345 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.023
BindingDB Entry DOI: 10.7270/Q2CF9SBX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM521889
PNG
(US11155546, Compound G-76)
Show SMILES Cn1cc(Nc2nc(N3CC4CN(CC4C3)C(=O)C=C)c(F)c3CNC(=O)c23)cn1
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
BTK: The compound was predissolved in 100% DMSO. 10 mM drug stock solution was obtained by dissolution at room temperature and then serially diluted ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23X89TC
More data for this
Ligand-Target Pair
Bcl-2-like protein 2


(Homo sapiens (Human))		BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-w

Bioorg Med Chem 20: 4194-200 (2012)


Article DOI: 10.1016/j.bmc.2012.05.079
BindingDB Entry DOI: 10.7270/Q24F1TMQ
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL

Bioorg Med Chem 20: 4194-200 (2012)


Article DOI: 10.1016/j.bmc.2012.05.079
BindingDB Entry DOI: 10.7270/Q24F1TMQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM521844
PNG
(US11155546, Compound G-11)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(NC3CCCN(C3)C(=O)C=C)c(F)c3CNC(=O)c23)cc1
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
BTK: The compound was predissolved in 100% DMSO. 10 mM drug stock solution was obtained by dissolution at room temperature and then serially diluted ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23X89TC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM521893
PNG
(US11155546, Compound G-86)
Show SMILES FC1CN(CC1NC(=O)C=C)c1nc(Nc2ccc(cc2)N2CCOCC2)c2C(=O)NCc2c1F
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TBA

Assay Description
BTK: The compound was predissolved in 100% DMSO. 10 mM drug stock solution was obtained by dissolution at room temperature and then serially diluted ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23X89TC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM521894
PNG
(US11155546, Compound G-87)
Show SMILES Cn1cc(Nc2nc(N3CC4CCN(C4C3)C(=O)C=C)c(F)c3CNC(=O)c23)cn1
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
BTK: The compound was predissolved in 100% DMSO. 10 mM drug stock solution was obtained by dissolution at room temperature and then serially diluted ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23X89TC
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of Bcl2

Bioorg Med Chem 20: 4194-200 (2012)


Article DOI: 10.1016/j.bmc.2012.05.079
BindingDB Entry DOI: 10.7270/Q24F1TMQ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 1.22n/an/an/an/a8.0n/a



Soochow University



Assay Description
Briefly, recombinant HDACs and substrates were diluted in reaction buffer (50 mM Tris-HCl, pH 8.0, 137 mM NaCl, 2.7mM KCl, 1mM MgCl2, 1 mg/ml BSA, 1%...

J Biol Chem 288: 34181-9 (2013)


Article DOI: 10.1074/jbc.M113.472563
BindingDB Entry DOI: 10.7270/Q2668C1K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM524049
PNG
(US11136333, Compound 19a)
Show SMILES Cc1cccc(C)c1-c1cc2cnc(Nc3cccc(N)c3)nc2oc1=O |(4,2.69,;5.33,1.93,;6.67,2.69,;8,1.93,;8,.38,;6.67,-.38,;6.67,-1.93,;5.33,.38,;4,-.38,;2.67,.38,;1.33,-.38,;,.38,;-1.33,-.38,;-1.33,-1.93,;-2.67,-2.69,;-4,-1.93,;-4,-.38,;-5.33,.38,;-6.67,-.38,;-6.67,-1.93,;-8,-2.69,;-5.33,-2.69,;,-2.69,;1.33,-1.93,;2.67,-2.69,;4,-1.93,;5.33,-2.69,)|
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n/an/a 1.27n/an/an/an/an/an/a


TBA

Assay Description
IC50 against Abelson kinase ABL1 was determined by Life Technologies corporation though the Z′-LITE biochemical assay.

Citation and Details

BindingDB Entry DOI: 10.7270/Q27M0C4B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM521862
PNG
(US11155546, Compound G-33 | US11155546, Compound G...)
Show SMILES CC1CCC(CN1C(=O)C=C)Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)c2C(=O)NCc2c1F
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
BTK: The compound was predissolved in 100% DMSO. 10 mM drug stock solution was obtained by dissolution at room temperature and then serially diluted ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23X89TC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM521866
PNG
(US11155546, Compound G-39)
Show SMILES CC1CCC(CN1C(=O)C=C)Nc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)c2C(=O)NCc2c1F
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
BTK: The compound was predissolved in 100% DMSO. 10 mM drug stock solution was obtained by dissolution at room temperature and then serially diluted ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23X89TC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM521850
PNG
(US11155546, Compound G-17)
Show SMILES Fc1c2CNC(=O)c2c(Nc2ccc(cc2)N2CCOCC2=O)nc1NC1CCCN(C1)C(=O)C=C
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
BTK: The compound was predissolved in 100% DMSO. 10 mM drug stock solution was obtained by dissolution at room temperature and then serially diluted ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q23X89TC
More data for this
Ligand-Target Pair
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