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Compile Data Set for Download or QSAR

Found 957 hits with Last Name = 'lloyd' and Initial = 'm'   
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
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 0.100n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated...

J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
BindingDB Entry DOI: 10.7270/Q20R9RPP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated...

J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
BindingDB Entry DOI: 10.7270/Q20R9RPP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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University of Bath

Curated by ChEMBL


Assay Description
Inhibition of TNKS2 (unknown origin)

J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
BindingDB Entry DOI: 10.7270/Q20R9RPP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50234916
PNG
(CHEMBL4098188)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(cc1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C27H21N5O3/c33-24(15-14-23-30-21-8-2-1-7-20(21)27(35)32-23)29-19-12-10-18(11-13-19)26(34)31-22-9-3-5-17-6-4-16-28-25(17)22/h1-13,16H,14-15H2,(H,29,33)(H,31,34)(H,30,32,35)
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n/an/a 0.200n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated...

J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
BindingDB Entry DOI: 10.7270/Q20R9RPP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50234916
PNG
(CHEMBL4098188)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(cc1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C27H21N5O3/c33-24(15-14-23-30-21-8-2-1-7-20(21)27(35)32-23)29-19-12-10-18(11-13-19)26(34)31-22-9-3-5-17-6-4-16-28-25(17)22/h1-13,16H,14-15H2,(H,29,33)(H,31,34)(H,30,32,35)
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University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated...

J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
BindingDB Entry DOI: 10.7270/Q20R9RPP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))		BDBM50094926
PNG
(CHEMBL3589282)
Show SMILES COc1ccc(cc1)-c1cc2N(C)CCCc2c(=O)[nH]1
Show InChI InChI=1S/C16H18N2O2/c1-18-9-3-4-13-15(18)10-14(17-16(13)19)11-5-7-12(20-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)
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University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human TNKS1 catalytic activity

Bioorg Med Chem 23: 3013-32 (2015)


Article DOI: 10.1016/j.bmc.2015.05.005
BindingDB Entry DOI: 10.7270/Q2X35072
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618556
PNG
(US20230287003, Example 11c)
Show SMILES Cn1c2ccc(Nc3nc(ncc3Cl)N3C4COCC3CC(O)C4)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r,THB:22:21:14:16.18.17|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618578
PNG
(US20230287003, Example 12v)
Show SMILES Cn1c2ccc(Nc3nc(ncc3Cl)N3C4CCC3COC4)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))		BDBM50094927
PNG
(CHEMBL3589283)
Show SMILES CN1CCCc2c1cc([nH]c2=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H15F3N2O/c1-21-8-2-3-12-14(21)9-13(20-15(12)22)10-4-6-11(7-5-10)16(17,18)19/h4-7,9H,2-3,8H2,1H3,(H,20,22)
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University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human TNKS1 catalytic activity

Bioorg Med Chem 23: 3013-32 (2015)


Article DOI: 10.1016/j.bmc.2015.05.005
BindingDB Entry DOI: 10.7270/Q2X35072
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618557
PNG
(US20230287003, Example 12a)
Show SMILES CN1CCN(CC1=O)c1ncc(Cl)c(Nc2ccc3n(C)c(=O)c4OCC(F)(F)[C@@H](Nc4c3c2)C2CC2)n1 |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618554
PNG
(US20230287003, Example 11a)
Show SMILES Cn1c2ccc(Nc3nc(ncc3Cl)N3C4COCC3CC(O)C4)cc2c2NC(C3CC3)C(F)(F)COc2c1=O |w:28.32,THB:22:21:14:16.18.17|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50094926
PNG
(CHEMBL3589282)
Show SMILES COc1ccc(cc1)-c1cc2N(C)CCCc2c(=O)[nH]1
Show InChI InChI=1S/C16H18N2O2/c1-18-9-3-4-13-15(18)10-14(17-16(13)19)11-5-7-12(20-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)
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University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human TNKS2 catalytic activity

Bioorg Med Chem 23: 3013-32 (2015)


Article DOI: 10.1016/j.bmc.2015.05.005
BindingDB Entry DOI: 10.7270/Q2X35072
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618585
PNG
(US20230287003, Example 13c)
Show SMILES CN(C)C(=O)C1CC2COCC(C1)N2c1ncc(Cl)c(Nc2ccc3n(C)c(=O)c4OCC(F)(F)[C@@H](Nc4c3c2)C2CC2)n1 |r,THB:3:5:13:8.10.9|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618579
PNG
(US20230287003, Example 12w)
Show SMILES Cn1c2ccc(Nc3nc(ncc3Cl)N3C4CCC3CS(=O)(=O)C4)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50606290
PNG
(CHEMBL5205388 | US20230287003, Example 13d)
Show SMILES C[C@H]1C[C@@H](O)CN(C1)c1ncc(Cl)c(Nc2ccc3n(C)c(=O)c4OCC(F)(F)[C@@H](Nc4c3c2)C2CC2)n1 |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618583
PNG
(US20230287003, Example 13a)
Show SMILES Cn1c2ccc(Nc3nc(ncc3Cl)N3CCc4ncnc(O)c4C3)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618588
PNG
(US20230287003, Example 13f)
Show SMILES Cn1c2ccc(Nc3nc(ncc3Cl)N3CCN(CCC#N)CC3)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50606281
PNG
(CHEMBL5203177 | US20230287003, Example 12q)
Show SMILES Cn1c2ccc(Nc3nc(ncc3Cl)N3CCC(F)(F)[C@H](CO)C3)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50606291
PNG
(CHEMBL5196650 | US20230287003, Example 13e)
Show SMILES C[C@@H]1C[C@H](O)CN(C1)c1ncc(Cl)c(Nc2ccc3n(C)c(=O)c4OCC(F)(F)[C@@H](Nc4c3c2)C2CC2)n1 |r|
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BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618592
PNG
(US20230287003, Example 13j)
Show SMILES Cn1c2ccc(Nc3nc(ncc3F)N3C4CCC3COC4)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618584
PNG
(US20230287003, Example 13b)
Show SMILES CN1C[C@H]2CC[C@H](N2c2ncc(Cl)c(Nc3ccc4n(C)c(=O)c5OCC(F)(F)[C@@H](Nc5c4c3)C3CC3)n2)C1=O |r,THB:8:7:2.1.38:4.5|
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BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618577
PNG
(US20230287003, Example 12u)
Show SMILES Cn1c2ccc(Nc3nc(ncc3Cl)N3CC4CCC(C3)O4)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r,TLB:9:14:21:17.18|
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BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50597108
PNG
(CHEMBL5184251 | US20230287003, Example 1v)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidase 1


(Dermatophagoides pteronyssinus (European house dus...)		BDBM50031688
PNG
(CHEMBL3360299)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N1Cc2ccccc2C1=O)C(C)(C)C)C(=O)C(=O)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C30H39N5O7S/c1-17(2)23(24(36)27(38)32-15-19-11-13-21(14-12-19)43(31,41)42)34-26(37)18(3)33-28(39)25(30(4,5)6)35-16-20-9-7-8-10-22(20)29(35)40/h7-14,17-18,23,25H,15-16H2,1-6H3,(H,32,38)(H,33,39)(H,34,37)(H2,31,41,42)/t18-,23-,25+/m0/s1
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Domainex Ltd.

Curated by ChEMBL


Assay Description
Inhibition of house dust mite Derp-1 after 20 mins

J Med Chem 57: 9447-62 (2014)


Article DOI: 10.1021/jm501102h
BindingDB Entry DOI: 10.7270/Q2R212ZW
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM522280
PNG
(US11161839, Example 10a)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c(NC(C)(C)c2ncc(cn2)C2CC2)cc1=O
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Assay Description
Inhibition of BCOR peptide binding to human BCL6 expressed in Escherichia coli measured after 270 mins by BCOR ULight TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00946
BindingDB Entry DOI: 10.7270/Q2R21585
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidase 1


(Dermatophagoides pteronyssinus (European house dus...)		BDBM50031689
PNG
(CHEMBL3360298)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)C(=O)C(=O)NCC(=O)N1CCN(CC1)C(C)C |r|
Show InChI InChI=1S/C34H49N7O6/c1-20(2)27(28(43)32(46)36-19-26(42)41-17-15-40(16-18-41)21(3)4)38-30(44)22(5)37-33(47)29(34(6,7)8)39-31(45)24-13-14-35-25-12-10-9-11-23(24)25/h9-14,20-22,27,29H,15-19H2,1-8H3,(H,36,46)(H,37,47)(H,38,44)(H,39,45)/t22-,27-,29+/m0/s1
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Domainex Ltd.

Curated by ChEMBL


Assay Description
Inhibition of house dust mite Derp-1 after 20 mins

J Med Chem 57: 9447-62 (2014)


Article DOI: 10.1021/jm501102h
BindingDB Entry DOI: 10.7270/Q2R212ZW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50068755
PNG
(2-(4-Hydroxy-phenyl)-8-methyl-3H-quinazolin-4-one ...)
Show SMILES Cc1cccc2c1nc([nH]c2=O)-c1ccc(O)cc1
Show InChI InChI=1S/C15H12N2O2/c1-9-3-2-4-12-13(9)16-14(17-15(12)19)10-5-7-11(18)8-6-10/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human tankyrase2 after 2 hrs by spectrophotometry

ACS Med Chem Lett 4: 1173-7 (2013)


Article DOI: 10.1021/ml400260b
BindingDB Entry DOI: 10.7270/Q2XG9SKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618589
PNG
(US20230287003, Example 13g)
Show SMILES CN1CC2(C1)CN(C2)c1ncc(Cl)c(Nc2ccc3n(C)c(=O)c4OCC(F)(F)[C@@H](Nc4c3c2)C2CC2)n1 |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618574
PNG
(US20230287003, Example 12r)
Show SMILES Cn1c2ccc(Nc3nc(ncc3Cl)N3CCOCC3)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50068766
PNG
(2-(4-Amino-phenyl)-8-methyl-3H-quinazolin-4-one | ...)
Show SMILES Cc1cccc2c1nc([nH]c2=O)-c1ccc(N)cc1
Show InChI InChI=1S/C15H13N3O/c1-9-3-2-4-12-13(9)17-14(18-15(12)19)10-5-7-11(16)8-6-10/h2-8H,16H2,1H3,(H,17,18,19)
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University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human tankyrase2 after 2 hrs by spectrophotometry

ACS Med Chem Lett 4: 1173-7 (2013)


Article DOI: 10.1021/ml400260b
BindingDB Entry DOI: 10.7270/Q2XG9SKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618575
PNG
(US20230287003, Example 12s)
Show SMILES C[C@@H]1CN(CCO1)c1ncc(Cl)c(Nc2ccc3n(C)c(=O)c4OCC(F)(F)[C@@H](Nc4c3c2)C2CC2)n1 |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618576
PNG
(US20230287003, Example 12t)
Show SMILES C[C@H]1CN(CCO1)c1ncc(Cl)c(Nc2ccc3n(C)c(=O)c4OCC(F)(F)[C@@H](Nc4c3c2)C2CC2)n1 |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618591
PNG
(US20230287003, Example 13i)
Show SMILES CN1CCN(CC1=O)c1ncc(F)c(Nc2ccc3n(C)c(=O)c4OCC(F)(F)[C@@H](Nc4c3c2)C2CC2)n1 |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618590
PNG
(US20230287003, Example 13h)
Show SMILES CN1CC2CC(C1)N2c1ncc(Cl)c(Nc2ccc3n(C)c(=O)c4OCC(F)(F)[C@@H](Nc4c3c2)C2CC2)n1 |r,TLB:0:1:4:7|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50597108
PNG
(CHEMBL5184251 | US20230287003, Example 1v)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidase 1


(Dermatophagoides pteronyssinus (European house dus...)		BDBM50031684
PNG
(CHEMBL3360302)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc2ccccc12)C(C)(C)C)C(=O)C(=O)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C33H41N5O7S/c1-19(2)26(27(39)31(42)35-18-21-14-16-23(17-15-21)46(34,44)45)37-29(40)20(3)36-32(43)28(33(4,5)6)38-30(41)25-13-9-11-22-10-7-8-12-24(22)25/h7-17,19-20,26,28H,18H2,1-6H3,(H,35,42)(H,36,43)(H,37,40)(H,38,41)(H2,34,44,45)/t20-,26-,28+/m0/s1
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Domainex Ltd.

Curated by ChEMBL


Assay Description
Inhibition of house dust mite Derp-1 after 20 mins

J Med Chem 57: 9447-62 (2014)


Article DOI: 10.1021/jm501102h
BindingDB Entry DOI: 10.7270/Q2R212ZW
More data for this
Ligand-Target Pair
Peptidase 1


(Dermatophagoides pteronyssinus (European house dus...)		BDBM50031687
PNG
(CHEMBL3360300)
Show SMILES CNC(=O)c1ccc(CNC(=O)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N2Cc3ccccc3C2=O)C(C)(C)C)C(C)C)cc1 |r|
Show InChI InChI=1S/C32H41N5O6/c1-18(2)24(25(38)29(41)34-16-20-12-14-21(15-13-20)28(40)33-7)36-27(39)19(3)35-30(42)26(32(4,5)6)37-17-22-10-8-9-11-23(22)31(37)43/h8-15,18-19,24,26H,16-17H2,1-7H3,(H,33,40)(H,34,41)(H,35,42)(H,36,39)/t19-,24-,26+/m0/s1
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Domainex Ltd.

Curated by ChEMBL


Assay Description
Inhibition of house dust mite Derp-1 after 20 mins

J Med Chem 57: 9447-62 (2014)


Article DOI: 10.1021/jm501102h
BindingDB Entry DOI: 10.7270/Q2R212ZW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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University of Bath

Curated by ChEMBL


Assay Description
Inhibition of tankyrase2 (unknown origin)

ACS Med Chem Lett 4: 1173-7 (2013)


Article DOI: 10.1021/ml400260b
BindingDB Entry DOI: 10.7270/Q2XG9SKC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidase 1


(Dermatophagoides pteronyssinus (European house dus...)		BDBM50031695
PNG
(CHEMBL3360292)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CCN(CC1)C(C)C |r|
Show InChI InChI=1S/C34H46N6O6/c1-22(2)29(30(42)34(46)35-21-28(41)40-18-16-39(17-19-40)23(3)4)38-31(43)24(5)36-33(45)27(20-25-12-8-6-9-13-25)37-32(44)26-14-10-7-11-15-26/h6-15,22-24,27,29H,16-21H2,1-5H3,(H,35,46)(H,36,45)(H,37,44)(H,38,43)/t24-,27-,29-/m0/s1
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Domainex Ltd.

Curated by ChEMBL


Assay Description
Inhibition of house dust mite Derp-1 after 20 mins

J Med Chem 57: 9447-62 (2014)


Article DOI: 10.1021/jm501102h
BindingDB Entry DOI: 10.7270/Q2R212ZW
More data for this
Ligand-Target Pair
Peptidase 1


(Dermatophagoides pteronyssinus (European house dus...)		BDBM50031685
PNG
(CHEMBL3360301)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N1Cc2ccccc2C1=O)C(C)(C)C)C(=O)C(=O)NCc1ccc(CN(C)C)cc1 |r|
Show InChI InChI=1S/C33H45N5O5/c1-20(2)26(27(39)30(41)34-17-22-13-15-23(16-14-22)18-37(7)8)36-29(40)21(3)35-31(42)28(33(4,5)6)38-19-24-11-9-10-12-25(24)32(38)43/h9-16,20-21,26,28H,17-19H2,1-8H3,(H,34,41)(H,35,42)(H,36,40)/t21-,26-,28+/m0/s1
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Domainex Ltd.

Curated by ChEMBL


Assay Description
Inhibition of house dust mite Derp-1 after 20 mins

J Med Chem 57: 9447-62 (2014)


Article DOI: 10.1021/jm501102h
BindingDB Entry DOI: 10.7270/Q2R212ZW
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM618494
PNG
(US20230287003, Example 1q)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2NC(C3CC3)C(F)(F)COc2c1=O |w:20.22|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50606282
PNG
(CHEMBL5204505 | US20230287003, Example 12p)
Show SMILES Cn1c2ccc(Nc3nc(ncc3Cl)N3CCC(F)(F)[C@@H](CO)C3)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RJ4PKC
More data for this
Ligand-Target Pair
Peptidase 1


(Dermatophagoides pteronyssinus (European house dus...)		BDBM50031690
PNG
(CHEMBL3360297)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2)C(=O)C(=O)NCC(=O)N1CCN(C)CC1 |r,TLB:12:22:25:29.27.28,THB:27:26:23:29.28.30,27:28:25.26.31:23,30:28:25:31.22.23,30:22:25:29.27.28|
Show InChI InChI=1S/C35H50N6O6/c1-21(2)28(29(43)33(46)36-20-27(42)41-12-10-40(4)11-13-41)38-31(44)22(3)37-34(47)30(39-32(45)26-8-6-5-7-9-26)35-17-23-14-24(18-35)16-25(15-23)19-35/h5-9,21-25,28,30H,10-20H2,1-4H3,(H,36,46)(H,37,47)(H,38,44)(H,39,45)/t22-,23?,24?,25?,28-,30+,35?/m0/s1
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Domainex Ltd.

Curated by ChEMBL


Assay Description
Inhibition of house dust mite Derp-1 after 20 mins

J Med Chem 57: 9447-62 (2014)


Article DOI: 10.1021/jm501102h
BindingDB Entry DOI: 10.7270/Q2R212ZW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))		BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire a...

J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
BindingDB Entry DOI: 10.7270/Q20R9RPP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))		BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 5.10n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire a...

J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
BindingDB Entry DOI: 10.7270/Q20R9RPP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50444543
PNG
(CHEMBL3098937)
Show SMILES Cc1cccc2c1nc([nH]c2=O)-c1ccc(Br)cc1
Show InChI InChI=1S/C15H11BrN2O/c1-9-3-2-4-12-13(9)17-14(18-15(12)19)10-5-7-11(16)8-6-10/h2-8H,1H3,(H,17,18,19)
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n/an/a 5.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human tankyrase2 after 2 hrs by spectrophotometry

ACS Med Chem Lett 4: 1173-7 (2013)


Article DOI: 10.1021/ml400260b
BindingDB Entry DOI: 10.7270/Q2XG9SKC
More data for this
Ligand-Target Pair
Peptidase 1


(Dermatophagoides pteronyssinus (European house dus...)		BDBM50031693
PNG
(CHEMBL3360294)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCC(=O)N1CCc2ccccc2C1 |r|
Show InChI InChI=1S/C33H43N5O6/c1-20(2)26(27(40)31(43)34-18-25(39)38-17-16-22-12-10-11-15-24(22)19-38)36-29(41)21(3)35-32(44)28(33(4,5)6)37-30(42)23-13-8-7-9-14-23/h7-15,20-21,26,28H,16-19H2,1-6H3,(H,34,43)(H,35,44)(H,36,41)(H,37,42)/t21-,26-,28+/m0/s1
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Domainex Ltd.

Curated by ChEMBL


Assay Description
Inhibition of house dust mite Derp-1 after 20 mins

J Med Chem 57: 9447-62 (2014)


Article DOI: 10.1021/jm501102h
BindingDB Entry DOI: 10.7270/Q2R212ZW
More data for this
Ligand-Target Pair
Peptidase 1


(Dermatophagoides pteronyssinus (European house dus...)		BDBM50031632
PNG
(CHEMBL3359790)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C22H32N4O5/c1-12(2)15(16(27)18(23)28)25-19(29)13(3)24-21(31)17(22(4,5)6)26-20(30)14-10-8-7-9-11-14/h7-13,15,17H,1-6H3,(H2,23,28)(H,24,31)(H,25,29)(H,26,30)/t13-,15-,17+/m0/s1
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Domainex Ltd.

Curated by ChEMBL


Assay Description
Inhibition of house dust mite Derp-1 after 20 mins

J Med Chem 57: 9447-62 (2014)


Article DOI: 10.1021/jm501102h
BindingDB Entry DOI: 10.7270/Q2R212ZW
More data for this
Ligand-Target Pair
Peptidase 1


(Dermatophagoides pteronyssinus (European house dus...)		BDBM50031635
PNG
(CHEMBL3359786)
Show SMILES [O-]C=O.CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C1CC[N+](C)(C)CC1)C(C)(C)C)C(=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C30H47N5O5/c1-19(2)23(24(36)28(39)31-18-21-12-10-9-11-13-21)33-26(37)20(3)32-29(40)25(30(4,5)6)34-27(38)22-14-16-35(7,8)17-15-22/h9-13,19-20,22-23,25H,14-18H2,1-8H3,(H3-,31,32,33,34,37,38,39,40)/p+1/t20-,23-,25+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Domainex Ltd.

Curated by ChEMBL


Assay Description
Inhibition of house dust mite Derp-1 after 20 mins

J Med Chem 57: 9447-62 (2014)


Article DOI: 10.1021/jm501102h
BindingDB Entry DOI: 10.7270/Q2R212ZW
More data for this
Ligand-Target Pair
Peptidase 1


(Dermatophagoides pteronyssinus (European house dus...)		BDBM50031713
PNG
(CHEMBL3360282)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C29H39N5O7S/c1-17(2)22(23(35)27(38)31-16-19-12-14-21(15-13-19)42(30,40)41)33-25(36)18(3)32-28(39)24(29(4,5)6)34-26(37)20-10-8-7-9-11-20/h7-15,17-18,22,24H,16H2,1-6H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)(H2,30,40,41)/t18-,22-,24+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Domainex Ltd.

Curated by ChEMBL


Assay Description
Inhibition of house dust mite Derp-1 after 20 mins

J Med Chem 57: 9447-62 (2014)


Article DOI: 10.1021/jm501102h
BindingDB Entry DOI: 10.7270/Q2R212ZW
More data for this
Ligand-Target Pair
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