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Compile Data Set for Download or QSAR

Found 578 hits with Last Name = 'kurhade' and Initial = 's'   
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 2


(Homo sapiens (Human))		BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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 0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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 1.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555248
PNG
(USRE49080, Example 16)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc3CCCNc3c2)c1 |r|
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n/an/a 0.150n/an/an/an/an/an/a


TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555247
PNG
(USRE49080, Example 15)
Show SMILES COc1ccc(CC2CCCc3cc(Cc4cc(ccc4Cl)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc23)cc1 |r|
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555251
PNG
(USRE49080, Example 21)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc3OCCCc3c2)c1 |r|
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TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555242
PNG
(USRE49080, Example 8)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc3OCCNc3c2)c1
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n/an/a 0.25n/an/an/an/an/an/a


TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555255
PNG
(USRE49080, Example 28)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc3NCCOc3c2)c1 |r|
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n/an/a 0.330n/an/an/an/an/an/a


TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555263
PNG
(USRE49080, Example 42)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc3NC(=O)COc3c2)c1 |r|
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n/an/a 0.350n/an/an/an/an/an/a


TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555252
PNG
(USRE49080, Example 22)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc3OCCc3c2)c1 |r|
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50548675
PNG
(CHEMBL4800042)
Show SMILES NC(=O)c1ccc(cc1)N1CCN(CCCc2cc3c(N)cc(F)cc3c(=O)[nH]2)CC1
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50560402
PNG
(LIK-066 | Licogliflozin | Lik066 | USRE49080, Exam...)
Show SMILES CCc1ccc(cc1Cc1ccc2OCCOc2c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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n/an/a 0.5n/an/an/an/an/an/a


TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 0.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555250
PNG
(USRE49080, Example 20)
Show SMILES CC1(C)CNc2cc(Cc3cc(ccc3Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2O1 |r|
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n/an/a 0.550n/an/an/an/an/an/a


TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202150
PNG
(US9233983, I-20)
Show SMILES OCc1c(cc(F)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCOCC2)cn1)N1CCOc2cc(cc(F)c2C1=O)C1CC1
Show InChI InChI=1S/C36H33F2N5O4/c37-24-15-26(28(20-44)32(16-24)43-9-12-47-33-14-23(22-2-3-22)13-29(38)34(33)36(43)45)25-5-6-39-35-27(25)17-31(41-35)30-4-1-21(18-40-30)19-42-7-10-46-11-8-42/h1,4-6,13-18,22,44H,2-3,7-12,19-20H2,(H,39,41)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50548674
PNG
(CHEMBL4787850)
Show SMILES Nc1cccc2c1cc(CCCN1CCN(CC1)c1ccc(cc1)C#N)[nH]c2=O
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50548673
PNG
(CHEMBL4748390)
Show SMILES Nc1cc(F)cc2c1cc(CCCN1CCN(CC1)c1ccc(cc1)C#N)[nH]c2=O
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50548679
PNG
(CHEMBL4747106)
Show SMILES Nc1cccc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:14|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202149
PNG
(US9233983, I-19)
Show SMILES OCc1c(cc(F)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCN(CC(F)F)CC2)cn1)N1CCOc2cc(cc(F)c2C1=O)C1CC1
Show InChI InChI=1S/C38H36F4N6O3/c39-25-15-27(29(21-49)33(16-25)48-11-12-51-34-14-24(23-2-3-23)13-30(40)36(34)38(48)50)26-5-6-43-37-28(26)17-32(45-37)31-4-1-22(18-44-31)19-46-7-9-47(10-8-46)20-35(41)42/h1,4-6,13-18,23,35,49H,2-3,7-12,19-21H2,(H,43,45)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202226
PNG
(US9233983, R-5)
Show SMILES CCN1CC(C1)C(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:12|
Show InChI InChI=1S/C37H38FN5O4/c1-2-41-19-25(20-41)36(45)42-12-9-23(10-13-42)31-18-28-27(8-11-39-35(28)40-31)26-4-3-5-32(29(26)21-44)43-14-15-47-33-17-24(22-6-7-22)16-30(38)34(33)37(43)46/h3-5,8-9,11,16-18,22,25,44H,2,6-7,10,12-15,19-21H2,1H3,(H,39,40)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555249
PNG
(USRE49080, Example 17)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc3NCCc3c2)c1 |r|
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50548676
PNG
(CHEMBL4786854)
Show SMILES CNC(=O)c1ccc(cc1)N1CCN(CCCc2cc3c(N)cc(F)cc3c(=O)[nH]2)CC1
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555270
PNG
(USRE49080, Example 66)
Show SMILES CCc1ccc(cc1Cc1ccc2OCCNc2c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|
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TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50548672
PNG
(CHEMBL4781887)
Show SMILES Nc1cc(F)cc2c1cc(CCCN1CCN(CC1)c1ccc(F)cc1)[nH]c2=O
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50548683
PNG
(CHEMBL4789581)
Show SMILES Fc1cnc2cc([nH]c(=O)c2c1)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:14|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50548681
PNG
(CHEMBL4753410)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1F)C#N |r,t:15|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202199
PNG
(US9233983, P-14)
Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:8|
Show InChI InChI=1S/C34H34FN5O4/c1-38(2)34(43)39-12-9-21(10-13-39)28-18-25-24(8-11-36-32(25)37-28)23-4-3-5-29(26(23)19-41)40-14-15-44-30-17-22(20-6-7-20)16-27(35)31(30)33(40)42/h3-5,8-9,11,16-18,20,41H,6-7,10,12-15,19H2,1-2H3,(H,36,37)
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Advinus Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...

Bioorg Med Chem Lett 27: 1867-1873 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.026
BindingDB Entry DOI: 10.7270/Q2K35X74
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50548684
PNG
(CHEMBL4746309)
Show SMILES O=c1[nH]c(cc2ncccc12)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cn1)C#N |r,t:13|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202199
PNG
(US9233983, P-14)
Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:8|
Show InChI InChI=1S/C34H34FN5O4/c1-38(2)34(43)39-12-9-21(10-13-39)28-18-25-24(8-11-36-32(25)37-28)23-4-3-5-29(26(23)19-41)40-14-15-44-30-17-22(20-6-7-20)16-27(35)31(30)33(40)42/h3-5,8-9,11,16-18,20,41H,6-7,10,12-15,19H2,1-2H3,(H,36,37)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202131
PNG
(US9233983, I-2)
Show SMILES CN1CCN(Cc2ccc(nc2)-c2cc3c(ccnc3[nH]2)-c2cccc(N3CCOc4cc(cc(F)c4C3=O)C3CC3)c2CO)CC1
Show InChI InChI=1S/C37H37FN6O3/c1-42-11-13-43(14-12-42)21-23-5-8-31(40-20-23)32-19-28-27(9-10-39-36(28)41-32)26-3-2-4-33(29(26)22-45)44-15-16-47-34-18-25(24-6-7-24)17-30(38)35(34)37(44)46/h2-5,8-10,17-20,24,45H,6-7,11-16,21-22H2,1H3,(H,39,41)
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Advinus Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...

Bioorg Med Chem Lett 27: 1867-1873 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.026
BindingDB Entry DOI: 10.7270/Q2K35X74
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202215
PNG
(US9233983, P-30)
Show SMILES OCC(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:7|
Show InChI InChI=1S/C33H31FN4O5/c34-26-14-21(19-4-5-19)15-29-31(26)33(42)38(12-13-43-29)28-3-1-2-22(25(28)17-39)23-6-9-35-32-24(23)16-27(36-32)20-7-10-37(11-8-20)30(41)18-40/h1-3,6-7,9,14-16,19,39-40H,4-5,8,10-13,17-18H2,(H,35,36)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50548677
PNG
(CHEMBL4755076)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:15|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202198
PNG
(US9233983, P-13)
Show SMILES OCc1c(cccc1-c1ccnc2[nH]c(cc12)C1=CCN(CC1)C(=O)N1CCC1)N1CCOc2cc(cc(F)c2C1=O)C1CC1 |t:20|
Show InChI InChI=1S/C35H34FN5O4/c36-28-17-23(21-5-6-21)18-31-32(28)34(43)41(15-16-45-31)30-4-1-3-24(27(30)20-42)25-7-10-37-33-26(25)19-29(38-33)22-8-13-40(14-9-22)35(44)39-11-2-12-39/h1,3-4,7-8,10,17-19,21,42H,2,5-6,9,11-16,20H2,(H,37,38)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202131
PNG
(US9233983, I-2)
Show SMILES CN1CCN(Cc2ccc(nc2)-c2cc3c(ccnc3[nH]2)-c2cccc(N3CCOc4cc(cc(F)c4C3=O)C3CC3)c2CO)CC1
Show InChI InChI=1S/C37H37FN6O3/c1-42-11-13-43(14-12-42)21-23-5-8-31(40-20-23)32-19-28-27(9-10-39-36(28)41-32)26-3-2-4-33(29(26)22-45)44-15-16-47-34-18-25(24-6-7-24)17-30(38)35(34)37(44)46/h2-5,8-10,17-20,24,45H,6-7,11-16,21-22H2,1H3,(H,39,41)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202200
PNG
(US9233983, P-15)
Show SMILES CC1(O)CN(C1)C(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:12|
Show InChI InChI=1S/C36H36FN5O5/c1-36(46)19-41(20-36)35(45)40-11-8-22(9-12-40)29-17-26-25(7-10-38-33(26)39-29)24-3-2-4-30(27(24)18-43)42-13-14-47-31-16-23(21-5-6-21)15-28(37)32(31)34(42)44/h2-4,7-8,10,15-17,21,43,46H,5-6,9,11-14,18-20H2,1H3,(H,38,39)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50548685
PNG
(CHEMBL4776820)
Show SMILES O=c1[nH]c(cc2ncccc12)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:13|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202200
PNG
(US9233983, P-15)
Show SMILES CC1(O)CN(C1)C(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:12|
Show InChI InChI=1S/C36H36FN5O5/c1-36(46)19-41(20-36)35(45)40-11-8-22(9-12-40)29-17-26-25(7-10-38-33(26)39-29)24-3-2-4-30(27(24)18-43)42-13-14-47-31-16-23(21-5-6-21)15-28(37)32(31)34(42)44/h2-4,7-8,10,15-17,21,43,46H,5-6,9,11-14,18-20H2,1H3,(H,38,39)
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Advinus Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...

Bioorg Med Chem Lett 27: 1867-1873 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.026
BindingDB Entry DOI: 10.7270/Q2K35X74
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202220
PNG
(US9233983, Q-3)
Show SMILES OCc1c(cc(F)cc1-c1ccnc2[nH]c(cc12)-c1ccc(OC2CCN(CC2)C2COC2)cn1)N1CCOc2cc(cc(F)c2C1=O)C1CC1
Show InChI InChI=1S/C39H37F2N5O5/c40-24-15-29(31(19-47)35(16-24)46-11-12-50-36-14-23(22-1-2-22)13-32(41)37(36)39(46)48)28-5-8-42-38-30(28)17-34(44-38)33-4-3-27(18-43-33)51-26-6-9-45(10-7-26)25-20-49-21-25/h3-5,8,13-18,22,25-26,47H,1-2,6-7,9-12,19-21H2,(H,42,44)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555257
PNG
(USRE49080, Example 31)
Show SMILES COc1ccc(cc1Cc1ccc2OCCNc2c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|
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TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202207
PNG
(US9233983, P-22)
Show SMILES OCc1c(cccc1-c1ccnc2[nH]c(cc12)C1=CCN(CC(=O)N2CCC2)CC1)N1CCOc2cc(cc(F)c2C1=O)C1CC1 |t:20|
Show InChI InChI=1S/C36H36FN5O4/c37-29-17-24(22-5-6-22)18-32-34(29)36(45)42(15-16-46-32)31-4-1-3-25(28(31)21-43)26-7-10-38-35-27(26)19-30(39-35)23-8-13-40(14-9-23)20-33(44)41-11-2-12-41/h1,3-4,7-8,10,17-19,22,43H,2,5-6,9,11-16,20-21H2,(H,38,39)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50450836
PNG
(CHEMBL4216939)
Show SMILES OCc1c(cccc1-c1ccnc2[nH]c(cc12)C1=CCN(CC1)C(=O)CC#N)N1CCOc2cc(cc(F)c2C1=O)C1CC1 |t:20|
Show InChI InChI=1S/C34H30FN5O4/c35-27-16-22(20-4-5-20)17-30-32(27)34(43)40(14-15-44-30)29-3-1-2-23(26(29)19-41)24-7-11-37-33-25(24)18-28(38-33)21-8-12-39(13-9-21)31(42)6-10-36/h1-3,7-8,11,16-18,20,41H,4-6,9,12-15,19H2,(H,37,38)
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Advinus Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...

Bioorg Med Chem Lett 27: 1867-1873 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.026
BindingDB Entry DOI: 10.7270/Q2K35X74
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202212
PNG
(US9233983, P-27)
Show SMILES OCc1c(cccc1-c1ccnc2[nH]c(cc12)C1=CCN(CC1)C(=O)CC#N)N1CCOc2cc(ccc2C1=O)C1CC1 |t:20|
Show InChI InChI=1S/C34H31N5O4/c35-12-8-32(41)38-14-10-22(11-15-38)29-19-27-25(9-13-36-33(27)37-29)24-2-1-3-30(28(24)20-40)39-16-17-43-31-18-23(21-4-5-21)6-7-26(31)34(39)42/h1-3,6-7,9-10,13,18-19,21,40H,4-5,8,11,14-17,20H2,(H,36,37)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM555271
PNG
(USRE49080, Example 69)
Show SMILES CC(C)c1ccc(cc1Cc1ccc2OCCNc2c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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TBA

Assay Description
The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20868J4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50548677
PNG
(CHEMBL4755076)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:15|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202147
PNG
(US9233983, I-17)
Show SMILES OCc1c(cc(F)cc1-c1ccnc2[nH]c(CN3CCN(CC3)C3COC3)cc12)N1CCOc2cc(cc(F)c2C1=O)C1CC1
Show InChI InChI=1S/C34H35F2N5O4/c35-22-13-26(25-3-4-37-33-27(25)15-23(38-33)16-39-5-7-40(8-6-39)24-18-44-19-24)28(17-42)30(14-22)41-9-10-45-31-12-21(20-1-2-20)11-29(36)32(31)34(41)43/h3-4,11-15,20,24,42H,1-2,5-10,16-19H2,(H,37,38)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM202201
PNG
(US9233983, P-16)
Show SMILES OCc1c(cc(F)cc1-c1ccnc2[nH]c(cc12)C1=CCN(CC1)C1COC1)N1CCOc2cc(cc(F)c2C1=O)C1CC1 |t:21|
Show InChI InChI=1S/C34H32F2N4O4/c35-22-13-25(24-3-6-37-33-26(24)15-29(38-33)20-4-7-39(8-5-20)23-17-43-18-23)27(16-41)30(14-22)40-9-10-44-31-12-21(19-1-2-19)11-28(36)32(31)34(40)42/h3-4,6,11-15,19,23,41H,1-2,5,7-10,16-18H2,(H,37,38)
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on t...

US Patent US9233983 (2016)


BindingDB Entry DOI: 10.7270/Q22J69PQ
More data for this
Ligand-Target Pair
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