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Compile Data Set for Download or QSAR

Found 802 hits with Last Name = 'bhuniya' and Initial = 'd'   
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
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))		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))		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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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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM143355
PNG
(US9682953, 20.A-1)
Show SMILES CCOC(=O)Cn1nc2C(=O)N(C(c2c1C(C)C)c1ccc(Cl)cc1C)c1cc(Cl)ccc1C
Show InChI InChI=1S/C25H22F3N3O2/c26-25(27,28)20-8-11-23(30-16-20)33-22-5-1-3-18(14-22)13-17-6-9-21(10-7-17)31-24(32)19-4-2-12-29-15-19/h1-5,8,11-16,21H,6-7,9-10H2,(H,31,32)/b17-13-
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Advinus Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH cofactor addition and measur...

Bioorg Med Chem Lett 29: 238-243 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.048
BindingDB Entry DOI: 10.7270/Q2125X14
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
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
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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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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143373
PNG
(US9682953, 20.A-10 | US9682953, 20.A-9)
Show SMILES Nc1ncc(cn1)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1 |(11.34,2.69,;10,1.93,;10,.38,;8.67,-.38,;7.34,.38,;7.34,1.93,;8.67,2.69,;6,-.38,;6,-1.93,;4.67,.38,;3.33,-.38,;3.33,-1.93,;2,-2.69,;.67,-1.93,;.67,-.38,;2,.38,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-3.33,.38,;-4.67,-.38,;-4.67,-1.93,;-6,-2.69,;-7.34,-1.93,;-7.34,-.38,;-8.67,.38,;-10,-.38,;-10,-1.93,;-8.67,-2.69,;-11.34,.38,;-12.67,-.39,;-11.34,1.93,;-11.34,-1.16,;-3.33,-2.69,)|
Show InChI InChI=1S/C24H22F3N5O2/c25-24(26,27)18-6-9-21(29-14-18)34-20-3-1-2-16(11-20)10-15-4-7-19(8-5-15)32-22(33)17-12-30-23(28)31-13-17/h1-3,6,9-14,19H,4-5,7-8H2,(H,32,33)(H2,28,30,31)/b15-10-
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n/an/a 0.600n/an/an/an/an/an/a



Advinus Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mi...

Bioorg Med Chem Lett 29: 238-243 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.048
BindingDB Entry DOI: 10.7270/Q2125X14
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143373
PNG
(US9682953, 20.A-10 | US9682953, 20.A-9)
Show SMILES Nc1ncc(cn1)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1 |(11.34,2.69,;10,1.93,;10,.38,;8.67,-.38,;7.34,.38,;7.34,1.93,;8.67,2.69,;6,-.38,;6,-1.93,;4.67,.38,;3.33,-.38,;3.33,-1.93,;2,-2.69,;.67,-1.93,;.67,-.38,;2,.38,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-3.33,.38,;-4.67,-.38,;-4.67,-1.93,;-6,-2.69,;-7.34,-1.93,;-7.34,-.38,;-8.67,.38,;-10,-.38,;-10,-1.93,;-8.67,-2.69,;-11.34,.38,;-12.67,-.39,;-11.34,1.93,;-11.34,-1.16,;-3.33,-2.69,)|
Show InChI InChI=1S/C24H22F3N5O2/c25-24(26,27)18-6-9-21(29-14-18)34-20-3-1-2-16(11-20)10-15-4-7-19(8-5-15)32-22(33)17-12-30-23(28)31-13-17/h1-3,6,9-14,19H,4-5,7-8H2,(H,32,33)(H2,28,30,31)/b15-10-
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been descri...

US Patent US9682953 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8QBH
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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143355
PNG
(US9682953, 20.A-1)
Show SMILES CCOC(=O)Cn1nc2C(=O)N(C(c2c1C(C)C)c1ccc(Cl)cc1C)c1cc(Cl)ccc1C
Show InChI InChI=1S/C25H22F3N3O2/c26-25(27,28)20-8-11-23(30-16-20)33-22-5-1-3-18(14-22)13-17-6-9-21(10-7-17)31-24(32)19-4-2-12-29-15-19/h1-5,8,11-16,21H,6-7,9-10H2,(H,31,32)/b17-13-
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n/an/a 0.700n/an/an/an/an/an/a



Advinus Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mi...

Bioorg Med Chem Lett 29: 238-243 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.048
BindingDB Entry DOI: 10.7270/Q2125X14
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143358
PNG
(US9682953, 20.A-2)
Show SMILES CC(C)c1c2C(N(C(=O)c2nn1CC(=O)NC1CCNCC1)c1cc(Cl)ccc1C)c1ccc(Cl)cc1C
Show InChI InChI=1S/C25H22F3N3O2/c26-25(27,28)20-8-11-23(30-16-20)33-22-5-1-3-18(14-22)13-17-6-9-21(10-7-17)31-24(32)19-4-2-12-29-15-19/h1-5,8,11-16,21H,6-7,9-10H2,(H,31,32)/b17-13-
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been descri...

US Patent US9682953 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8QBH
More data for this
Ligand-Target Pair
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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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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143449
PNG
(US9682953, 20.A-19 | US9682953, 20.A-20)
Show SMILES FC(F)(F)c1ccc(Oc2cccc(C=C3CCC(CC3)NC(=O)c3cncnc3)c2)nc1 |(-12.67,-.39,;-11.34,.38,;-11.34,1.93,;-11.34,-1.16,;-10,-.38,;-8.67,.38,;-7.34,-.38,;-7.34,-1.93,;-6,-2.69,;-4.67,-1.93,;-4.67,-.38,;-3.33,.38,;-2,-.38,;-2,-1.93,;-.67,-2.69,;.67,-1.93,;2,-2.69,;3.33,-1.93,;3.33,-.38,;2,.38,;.67,-.38,;4.67,.38,;6,-.38,;6,-1.93,;7.34,.38,;8.67,-.38,;10,.38,;10,1.93,;8.67,2.69,;7.34,1.93,;-3.33,-2.69,;-8.67,-2.69,;-10,-1.93,)|
Show InChI InChI=1S/C24H21F3N4O2/c25-24(26,27)19-6-9-22(30-14-19)33-21-3-1-2-17(11-21)10-16-4-7-20(8-5-16)31-23(32)18-12-28-15-29-13-18/h1-3,6,9-15,20H,4-5,7-8H2,(H,31,32)/b16-10-
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been descri...

US Patent US9682953 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8QBH
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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143361
PNG
(US9682953, 20.A-4)
Show SMILES Nc1ccc(cn1)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1 |(11.34,2.69,;10,1.93,;10,.38,;8.67,-.38,;7.34,.38,;7.34,1.93,;8.67,2.69,;6,-.38,;6,-1.93,;4.67,.38,;3.33,-.38,;3.33,-1.93,;2,-2.69,;.67,-1.93,;.67,-.38,;2,.38,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-3.33,.38,;-4.67,-.38,;-4.67,-1.93,;-6,-2.69,;-7.34,-1.93,;-7.34,-.38,;-8.67,.38,;-10,-.38,;-10,-1.93,;-8.67,-2.69,;-11.34,.38,;-12.67,-.39,;-11.34,1.93,;-11.34,-1.16,;-3.33,-2.69,)|
Show InChI InChI=1S/C25H23F3N4O2/c26-25(27,28)19-7-11-23(31-15-19)34-21-3-1-2-17(13-21)12-16-4-8-20(9-5-16)32-24(33)18-6-10-22(29)30-14-18/h1-3,6-7,10-15,20H,4-5,8-9H2,(H2,29,30)(H,32,33)/b16-12-
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n/an/a 1n/an/an/an/a7.425



ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been descri...

US Patent US9682953 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8QBH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143366
PNG
(US9682953, 20.A-6)
Show SMILES Cc1cc(cnc1N)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1 |(11.34,-.38,;10,.38,;8.67,-.38,;7.34,.38,;7.34,1.93,;8.67,2.69,;10,1.93,;11.34,2.69,;6,-.38,;6,-1.93,;4.67,.38,;3.33,-.38,;3.33,-1.93,;2,-2.69,;.67,-1.93,;.67,-.38,;2,.38,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-3.33,.38,;-4.67,-.38,;-4.67,-1.93,;-6,-2.69,;-7.34,-1.93,;-7.34,-.38,;-8.67,.38,;-10,-.38,;-10,-1.93,;-8.67,-2.69,;-11.34,.38,;-12.67,-.39,;-11.34,1.93,;-11.34,-1.16,;-3.33,-2.69,)|
Show InChI InChI=1S/C26H25F3N4O2/c1-16-11-19(14-32-24(16)30)25(34)33-21-8-5-17(6-9-21)12-18-3-2-4-22(13-18)35-23-10-7-20(15-31-23)26(27,28)29/h2-4,7,10-15,21H,5-6,8-9H2,1H3,(H2,30,32)(H,33,34)/b17-12-
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n/an/a 1n/an/an/an/a7.425



ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been descri...

US Patent US9682953 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8QBH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143274
PNG
(US9682953, 2.C-6)
Show SMILES Nc1ncc(cn1)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1 |(11.61,-.83,;10.28,-1.6,;10.28,-3.14,;8.95,-3.91,;7.61,-3.14,;7.61,-1.6,;8.95,-.83,;6.28,-3.91,;6.28,-5.45,;4.95,-3.14,;3.61,-3.91,;3.61,-5.45,;2.28,-6.22,;.94,-5.45,;.94,-3.91,;2.28,-3.14,;-.39,-6.22,;-1.72,-5.45,;-1.72,-3.91,;-3.06,-3.14,;-4.39,-3.91,;-4.39,-5.45,;-5.72,-6.22,;-7.06,-5.45,;-7.06,-3.91,;-8.39,-3.14,;-9.72,-3.91,;-9.72,-5.45,;-8.39,-6.22,;-11.06,-3.14,;-12.39,-3.91,;-11.06,-1.6,;-11.06,-4.68,;-3.06,-6.22,)|
Show InChI InChI=1S/C24H22F3N5O2/c25-24(26,27)18-6-9-21(29-14-18)34-20-3-1-2-16(11-20)10-15-4-7-19(8-5-15)32-22(33)17-12-30-23(28)31-13-17/h1-3,6,9-14,19H,4-5,7-8H2,(H,32,33)(H2,28,30,31)/b15-10-
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n/an/a 1n/an/an/an/a7.425



ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been descri...

US Patent US9682953 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8QBH
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
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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n/an/a 1n/an/an/an/an/an/a



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 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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143291
PNG
(US9682953, 2.E-27)
Show SMILES Cc1nc(Oc2cccc(C=C3CCC(CC3)NC(=O)c3cnc(N)nc3)c2)ccc1Cl |(-11.06,-6.22,;-9.72,-5.45,;-8.39,-6.22,;-7.06,-5.45,;-5.72,-6.22,;-4.39,-5.45,;-4.39,-3.91,;-3.06,-3.14,;-1.72,-3.91,;-1.72,-5.45,;-.39,-6.22,;.94,-5.45,;2.28,-6.22,;3.61,-5.45,;3.61,-3.91,;2.28,-3.14,;.94,-3.91,;4.95,-3.14,;6.28,-3.91,;6.28,-5.45,;7.61,-3.14,;8.95,-3.91,;10.28,-3.14,;10.28,-1.6,;11.61,-.83,;8.95,-.83,;7.61,-1.6,;-3.06,-6.22,;-7.06,-3.91,;-8.39,-3.14,;-9.72,-3.91,;-11.06,-3.14,)|
Show InChI InChI=1S/C24H24ClN5O2/c1-15-21(25)9-10-22(29-15)32-20-4-2-3-17(12-20)11-16-5-7-19(8-6-16)30-23(31)18-13-27-24(26)28-14-18/h2-4,9-14,19H,5-8H2,1H3,(H,30,31)(H2,26,27,28)/b16-11-
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n/an/a 1n/an/an/an/a7.425



ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been descri...

US Patent US9682953 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8QBH
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
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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143368
PNG
(US9682953, 20.A-8)
Show SMILES FC(F)(F)c1n[nH]cc1C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1 |(4.89,2.47,;6.35,2.95,;6.67,4.45,;6.03,1.44,;7.5,1.92,;9,2.24,;9.77,.9,;8.74,-.24,;7.34,.38,;6,-.38,;6,-1.93,;4.67,.38,;3.33,-.38,;3.33,-1.93,;2,-2.69,;.67,-1.93,;.67,-.38,;2,.38,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-3.33,.38,;-4.67,-.38,;-4.67,-1.93,;-6,-2.69,;-7.34,-1.93,;-7.34,-.38,;-8.67,.38,;-10,-.38,;-10,-1.93,;-8.67,-2.69,;-11.34,.38,;-12.67,-.39,;-11.34,1.93,;-11.34,-1.16,;-3.33,-2.69,)|
Show InChI InChI=1S/C24H20F6N4O2/c25-23(26,27)16-6-9-20(31-12-16)36-18-3-1-2-15(11-18)10-14-4-7-17(8-5-14)33-22(35)19-13-32-34-21(19)24(28,29)30/h1-3,6,9-13,17H,4-5,7-8H2,(H,32,34)(H,33,35)/b14-10-
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been descri...

US Patent US9682953 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8QBH
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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM364370
PNG
(4-[3-(2,6-dichlorobenzoyl)-7-fluoro-1H-indol-1-yl]...)
Show SMILES OC(=O)c1ccc(cc1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2cccc(F)c12
Show InChI InChI=1S/C22H12Cl2FNO3/c23-16-4-2-5-17(24)19(16)21(27)15-11-26(20-14(15)3-1-6-18(20)25)13-9-7-12(8-10-13)22(28)29/h1-11H,(H,28,29)
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Advinus Therapeutics Limited

Curated by ChEMBL


Assay Description
Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...

Bioorg Med Chem Lett 29: 2208-2217 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.044
BindingDB Entry DOI: 10.7270/Q2D50R96
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143352
PNG
(US9682953, 10.1)
Show SMILES CC(C)(C)OC(=O)n1nnnc1CCl
Show InChI InChI=1S/C25H22ClF3N4O2/c26-23-21(30)12-17(13-32-23)24(34)33-19-7-4-15(5-8-19)10-16-2-1-3-20(11-16)35-22-9-6-18(14-31-22)25(27,28)29/h1-3,6,9-14,19H,4-5,7-8,30H2,(H,33,34)/b15-10-
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been descri...

US Patent US9682953 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8QBH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143391
PNG
(US9682953, 20.A-14)
Show SMILES FC(F)(F)c1ccc(Oc2cccc(C=C3CCC(CC3)NC(=O)c3cnc4[nH]ccc4c3)c2)nc1 |(-12.67,-.39,;-11.34,.38,;-11.34,1.93,;-11.34,-1.16,;-10,-.38,;-8.67,.38,;-7.34,-.38,;-7.34,-1.92,;-6,-2.69,;-4.67,-1.92,;-4.67,-.38,;-3.33,.38,;-2,-.38,;-2,-1.92,;-.67,-2.69,;.67,-1.92,;2,-2.69,;3.33,-1.92,;3.33,-.38,;2,.38,;.67,-.38,;4.67,.38,;6,-.38,;6,-1.92,;7.34,.38,;8.67,-.38,;10,.38,;10,1.93,;11.15,2.96,;10.52,4.36,;8.99,4.2,;8.67,2.7,;7.34,1.93,;-3.33,-2.69,;-8.67,-2.69,;-10,-1.92,)|
Show InChI InChI=1S/C27H23F3N4O2/c28-27(29,30)21-6-9-24(32-16-21)36-23-3-1-2-18(13-23)12-17-4-7-22(8-5-17)34-26(35)20-14-19-10-11-31-25(19)33-15-20/h1-3,6,9-16,22H,4-5,7-8H2,(H,31,33)(H,34,35)/b17-12-
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ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been descri...

US Patent US9682953 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8QBH
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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50512498
PNG
(CHEMBL4570491)
Show SMILES OC(=O)c1ccc(c(F)c1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C22H12Cl2FNO3/c23-15-5-3-6-16(24)20(15)21(27)14-11-26(18-7-2-1-4-13(14)18)19-9-8-12(22(28)29)10-17(19)25/h1-11H,(H,28,29)
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Advinus Therapeutics Limited

Curated by ChEMBL


Assay Description
Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...

Bioorg Med Chem Lett 29: 2208-2217 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.044
BindingDB Entry DOI: 10.7270/Q2D50R96
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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143456
PNG
(US9682953, 20.A-21 | US9682953, 20.A-22)
Show SMILES Cc1nc(Oc2cccc(C=C3CCC(CC3)NC(=O)c3cnc(N)nc3)c2)ccc1Cl |(-11.34,-2.7,;-10,-1.93,;-8.67,-2.69,;-7.34,-1.93,;-6,-2.69,;-4.67,-1.93,;-4.67,-.38,;-3.33,.38,;-2,-.38,;-2,-1.93,;-.67,-2.69,;.67,-1.93,;2,-2.69,;3.33,-1.93,;3.33,-.38,;2,.38,;.67,-.38,;4.67,.38,;6,-.38,;6,-1.93,;7.34,.38,;8.67,-.38,;10,.38,;10,1.93,;11.34,2.69,;8.67,2.69,;7.34,1.93,;-3.33,-2.69,;-7.34,-.38,;-8.67,.38,;-10,-.38,;-11.34,.38,)|
Show InChI InChI=1S/C24H24ClN5O2/c1-15-21(25)9-10-22(29-15)32-20-4-2-3-17(12-20)11-16-5-7-19(8-6-16)30-23(31)18-13-27-24(26)28-14-18/h2-4,9-14,19H,5-8H2,1H3,(H,30,31)(H2,26,27,28)/b16-11-
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n/an/a 1.10n/an/an/an/a7.425



ADVINUS THERAPEUTICS LIMITED

US Patent


Assay Description
All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been descri...

US Patent US9682953 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8QBH
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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n/an/a 1.15n/an/an/an/an/an/a



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
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
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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143359
PNG
(US9682953, 20.A-3)
Show SMILES Nc1ccc(cn1)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1 |(12.65,-1.17,;11.31,-1.94,;11.31,-3.48,;9.98,-4.25,;8.65,-3.48,;8.65,-1.94,;9.98,-1.17,;7.31,-4.25,;7.31,-5.79,;5.98,-3.48,;4.65,-4.25,;4.65,-5.79,;3.31,-6.56,;1.98,-5.79,;1.98,-4.25,;3.31,-3.48,;.65,-6.56,;-.69,-5.79,;-.69,-4.25,;-2.02,-3.48,;-3.36,-4.25,;-3.36,-5.79,;-4.69,-6.56,;-6.02,-5.79,;-6.02,-4.25,;-7.36,-3.48,;-8.69,-4.25,;-8.69,-5.79,;-7.36,-6.56,;-10.02,-3.48,;-11.36,-4.25,;-10.02,-1.94,;-10.02,-5.02,;-2.02,-6.56,)|
Show InChI InChI=1S/C25H23F3N4O2/c26-25(27,28)19-7-11-23(31-15-19)34-21-3-1-2-17(13-21)12-16-4-8-20(9-5-16)32-24(33)18-6-10-22(29)30-14-18/h1-3,6-7,10-15,20H,4-5,8-9H2,(H2,29,30)(H,32,33)/b16-12-
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Advinus Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mi...

Bioorg Med Chem Lett 29: 238-243 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.048
BindingDB Entry DOI: 10.7270/Q2125X14
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
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))		BDBM202214
PNG
(US9233983, P-29)
Show SMILES CC(O)C(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:8|
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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))		BDBM555253
PNG
(USRE49080, Example 24)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(F)c(Cc2ccc3OCCNc3c2)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
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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM143362
PNG
(US9682953, 20.A-5)
Show SMILES Cc1cc(cnc1N)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1 |(11.34,-.39,;10,.38,;8.67,-.38,;7.34,.38,;7.34,1.93,;8.67,2.69,;10,1.93,;11.34,2.69,;6,-.38,;6,-1.93,;4.67,.38,;3.33,-.38,;3.33,-1.93,;2,-2.69,;.67,-1.93,;.67,-.38,;2,.38,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-3.33,.38,;-4.67,-.38,;-4.67,-1.93,;-6,-2.69,;-7.34,-1.93,;-7.34,-.38,;-8.67,.38,;-10,-.38,;-10,-1.93,;-8.67,-2.69,;-11.34,.38,;-12.67,-.39,;-11.34,1.93,;-11.34,-1.16,;-3.33,-2.69,)|
Show InChI InChI=1S/C26H25F3N4O2/c1-16-11-19(14-32-24(16)30)25(34)33-21-8-5-17(6-9-21)12-18-3-2-4-22(13-18)35-23-10-7-20(15-31-23)26(27,28)29/h2-4,7,10-15,21H,5-6,8-9H2,1H3,(H2,30,32)(H,33,34)/b17-12-
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Advinus Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mi...

Bioorg Med Chem Lett 29: 238-243 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.048
BindingDB Entry DOI: 10.7270/Q2125X14
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
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