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Compile Data Set for Download or QSAR

Found 775 hits with Last Name = 'gessier' and Initial = 'f'   
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM162123
PNG
(US9051279, 106)
Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cc1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1 |r,wU:33.36,wD:9.9,36.43,(8.67,.77,;7.34,1.54,;6,.77,;4.67,1.54,;3.33,.77,;2,1.54,;.67,.77,;-.67,1.54,;.67,-.77,;2,-1.54,;2,-3.08,;.67,-3.85,;.67,-5.39,;2,-6.16,;2,-7.7,;3.33,-5.39,;3.33,-3.85,;3.33,-.77,;4.67,-1.54,;6,-.77,;7.34,-1.54,;7.34,-3.08,;8.67,-3.85,;6,-3.85,;-.67,-1.54,;-2,-.77,;-3.33,-1.54,;-3.33,-3.08,;-2,-3.85,;-.67,-3.08,;-4.67,-3.85,;-4.67,-5.39,;-6,-3.08,;-6,-1.54,;-7.34,-.77,;-7.34,.77,;-6,1.54,;-4.67,.77,;-4.67,-.77,;-6,3.08,;-4.67,3.85,;-4.67,5.39,;-6,6.16,;-6,7.7,;-7.34,5.39,;-8.67,6.16,;-7.34,3.85,)|
Show InChI InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human MDM2 by TR-FRET assay

J Med Chem 58: 6348-58 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00810
BindingDB Entry DOI: 10.7270/Q2HQ41QV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1 |t:6|
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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 6.40n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human MDM2 by TR-FRET assay

J Med Chem 58: 6348-58 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00810
BindingDB Entry DOI: 10.7270/Q2HQ41QV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Canis lupus familiaris)		BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1 |t:6|
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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 11n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of dog MDM2 by TR-FRET assay

J Med Chem 58: 6348-58 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00810
BindingDB Entry DOI: 10.7270/Q2HQ41QV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Mus musculus)		BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1 |t:6|
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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 20n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of mouse MDM2 by TR-FRET assay

J Med Chem 58: 6348-58 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00810
BindingDB Entry DOI: 10.7270/Q2HQ41QV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Canis lupus familiaris)		BDBM162123
PNG
(US9051279, 106)
Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cc1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1 |r,wU:33.36,wD:9.9,36.43,(8.67,.77,;7.34,1.54,;6,.77,;4.67,1.54,;3.33,.77,;2,1.54,;.67,.77,;-.67,1.54,;.67,-.77,;2,-1.54,;2,-3.08,;.67,-3.85,;.67,-5.39,;2,-6.16,;2,-7.7,;3.33,-5.39,;3.33,-3.85,;3.33,-.77,;4.67,-1.54,;6,-.77,;7.34,-1.54,;7.34,-3.08,;8.67,-3.85,;6,-3.85,;-.67,-1.54,;-2,-.77,;-3.33,-1.54,;-3.33,-3.08,;-2,-3.85,;-.67,-3.08,;-4.67,-3.85,;-4.67,-5.39,;-6,-3.08,;-6,-1.54,;-7.34,-.77,;-7.34,.77,;-6,1.54,;-4.67,.77,;-4.67,-.77,;-6,3.08,;-4.67,3.85,;-4.67,5.39,;-6,6.16,;-6,7.7,;-7.34,5.39,;-8.67,6.16,;-7.34,3.85,)|
Show InChI InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1
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 21n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of dog MDM2 by TR-FRET assay

J Med Chem 58: 6348-58 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00810
BindingDB Entry DOI: 10.7270/Q2HQ41QV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Mus musculus)		BDBM162123
PNG
(US9051279, 106)
Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cc1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1 |r,wU:33.36,wD:9.9,36.43,(8.67,.77,;7.34,1.54,;6,.77,;4.67,1.54,;3.33,.77,;2,1.54,;.67,.77,;-.67,1.54,;.67,-.77,;2,-1.54,;2,-3.08,;.67,-3.85,;.67,-5.39,;2,-6.16,;2,-7.7,;3.33,-5.39,;3.33,-3.85,;3.33,-.77,;4.67,-1.54,;6,-.77,;7.34,-1.54,;7.34,-3.08,;8.67,-3.85,;6,-3.85,;-.67,-1.54,;-2,-.77,;-3.33,-1.54,;-3.33,-3.08,;-2,-3.85,;-.67,-3.08,;-4.67,-3.85,;-4.67,-5.39,;-6,-3.08,;-6,-1.54,;-7.34,-.77,;-7.34,.77,;-6,1.54,;-4.67,.77,;-4.67,-.77,;-6,3.08,;-4.67,3.85,;-4.67,5.39,;-6,6.16,;-6,7.7,;-7.34,5.39,;-8.67,6.16,;-7.34,3.85,)|
Show InChI InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1
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 66n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of mouse MDM2 by TR-FRET assay

J Med Chem 58: 6348-58 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00810
BindingDB Entry DOI: 10.7270/Q2HQ41QV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50546172
PNG
(CHEMBL4762397)
Show SMILES CN(Cc1c[nH]c2ncnc(-c3cccc(NC(=O)c4ccc(cc4)C(C)(C)C)c3C)c12)C(=O)C=C
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n/an/a 0.0140n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00317
BindingDB Entry DOI: 10.7270/Q20K2D40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259423
PNG
(US10457647, Example 22 | US11180460, Example 22 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C |r|
Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
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n/an/a<0.100n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US10457647 (2019)


BindingDB Entry DOI: 10.7270/Q2KH0QPQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259423
PNG
(US10457647, Example 22 | US11180460, Example 22 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C |r|
Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
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n/an/a<0.100n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PV6Q9F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259423
PNG
(US10457647, Example 22 | US11180460, Example 22 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C |r|
Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
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n/an/a<0.100n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259423
PNG
(US10457647, Example 22 | US11180460, Example 22 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C |r|
Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
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n/an/a<0.100n/an/an/an/a7.530



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))		BDBM50011716
PNG
(CHEMBL3262896)
Show SMILES COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Br)cc1
Show InChI InChI=1S/C21H21BrN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-14-12-23(13-15-24)20(25)11-4-16-2-7-18(22)8-3-16/h2-11H,12-15H2,1H3/b11-4+
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at EBI2 receptor in human U937 cells assessed as inhibition of 7-alpha,25-OHC-induced cell migration after 3 hrs by flow cytometr...

J Med Chem 57: 3358-68 (2014)


Article DOI: 10.1021/jm4019355
BindingDB Entry DOI: 10.7270/Q2BG2QJ5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259427
PNG
(US10457647, Example 26 | US11180460, Example 26 | ...)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(cc3F)C3CC3)c2C)N(C1)C(=O)C=C |r|
Show InChI InChI=1S/C30H31F2N5O4/c1-4-26(38)37-13-21(40-3)12-20(37)14-41-28-27(34-15-35-29(28)33)23-10-19(31)11-25(16(23)2)36-30(39)22-8-7-18(9-24(22)32)17-5-6-17/h4,7-11,15,17,20-21H,1,5-6,12-14H2,2-3H3,(H,36,39)(H2,33,34,35)/t20-,21+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PV6Q9F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259427
PNG
(US10457647, Example 26 | US11180460, Example 26 | ...)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(cc3F)C3CC3)c2C)N(C1)C(=O)C=C |r|
Show InChI InChI=1S/C30H31F2N5O4/c1-4-26(38)37-13-21(40-3)12-20(37)14-41-28-27(34-15-35-29(28)33)23-10-19(31)11-25(16(23)2)36-30(39)22-8-7-18(9-24(22)32)17-5-6-17/h4,7-11,15,17,20-21H,1,5-6,12-14H2,2-3H3,(H,36,39)(H2,33,34,35)/t20-,21+/m0/s1
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n/an/a 0.400n/an/an/an/a7.530



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259427
PNG
(US10457647, Example 26 | US11180460, Example 26 | ...)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(cc3F)C3CC3)c2C)N(C1)C(=O)C=C |r|
Show InChI InChI=1S/C30H31F2N5O4/c1-4-26(38)37-13-21(40-3)12-20(37)14-41-28-27(34-15-35-29(28)33)23-10-19(31)11-25(16(23)2)36-30(39)22-8-7-18(9-24(22)32)17-5-6-17/h4,7-11,15,17,20-21H,1,5-6,12-14H2,2-3H3,(H,36,39)(H2,33,34,35)/t20-,21+/m0/s1
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259427
PNG
(US10457647, Example 26 | US11180460, Example 26 | ...)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(cc3F)C3CC3)c2C)N(C1)C(=O)C=C |r|
Show InChI InChI=1S/C30H31F2N5O4/c1-4-26(38)37-13-21(40-3)12-20(37)14-41-28-27(34-15-35-29(28)33)23-10-19(31)11-25(16(23)2)36-30(39)22-8-7-18(9-24(22)32)17-5-6-17/h4,7-11,15,17,20-21H,1,5-6,12-14H2,2-3H3,(H,36,39)(H2,33,34,35)/t20-,21+/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US10457647 (2019)


BindingDB Entry DOI: 10.7270/Q2KH0QPQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259425
PNG
(US10457647, Example 24 | US11180460, Example 24 | ...)
Show SMILES Nc1ncnc(c1OC[C@@H]1CCCN1C(=O)C=C)-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO |r|
Show InChI InChI=1S/C31H32FN5O4/c1-2-27(39)36-10-3-4-22(36)16-41-29-28(34-17-35-30(29)33)24-13-21(32)14-26(25(24)15-38)37-11-9-20-12-19(18-5-6-18)7-8-23(20)31(37)40/h2,7-8,12-14,17-18,22,38H,1,3-6,9-11,15-16H2,(H2,33,34,35)/t22-/m0/s1
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259425
PNG
(US10457647, Example 24 | US11180460, Example 24 | ...)
Show SMILES Nc1ncnc(c1OC[C@@H]1CCCN1C(=O)C=C)-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO |r|
Show InChI InChI=1S/C31H32FN5O4/c1-2-27(39)36-10-3-4-22(36)16-41-29-28(34-17-35-30(29)33)24-13-21(32)14-26(25(24)15-38)37-11-9-20-12-19(18-5-6-18)7-8-23(20)31(37)40/h2,7-8,12-14,17-18,22,38H,1,3-6,9-11,15-16H2,(H2,33,34,35)/t22-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PV6Q9F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259425
PNG
(US10457647, Example 24 | US11180460, Example 24 | ...)
Show SMILES Nc1ncnc(c1OC[C@@H]1CCCN1C(=O)C=C)-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO |r|
Show InChI InChI=1S/C31H32FN5O4/c1-2-27(39)36-10-3-4-22(36)16-41-29-28(34-17-35-30(29)33)24-13-21(32)14-26(25(24)15-38)37-11-9-20-12-19(18-5-6-18)7-8-23(20)31(37)40/h2,7-8,12-14,17-18,22,38H,1,3-6,9-11,15-16H2,(H2,33,34,35)/t22-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259425
PNG
(US10457647, Example 24 | US11180460, Example 24 | ...)
Show SMILES Nc1ncnc(c1OC[C@@H]1CCCN1C(=O)C=C)-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO |r|
Show InChI InChI=1S/C31H32FN5O4/c1-2-27(39)36-10-3-4-22(36)16-41-29-28(34-17-35-30(29)33)24-13-21(32)14-26(25(24)15-38)37-11-9-20-12-19(18-5-6-18)7-8-23(20)31(37)40/h2,7-8,12-14,17-18,22,38H,1,3-6,9-11,15-16H2,(H2,33,34,35)/t22-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US10457647 (2019)


BindingDB Entry DOI: 10.7270/Q2KH0QPQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50546180
PNG
(CHEMBL4749522)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]cc(C3=CCN(CC3)C(=O)\C=C\CN3CCCC3)c12 |t:31|
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TBA

Assay Description
Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00317
BindingDB Entry DOI: 10.7270/Q20K2D40
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM162123
PNG
(US9051279, 106)
Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cc1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1 |r,wU:33.36,wD:9.9,36.43,(8.67,.77,;7.34,1.54,;6,.77,;4.67,1.54,;3.33,.77,;2,1.54,;.67,.77,;-.67,1.54,;.67,-.77,;2,-1.54,;2,-3.08,;.67,-3.85,;.67,-5.39,;2,-6.16,;2,-7.7,;3.33,-5.39,;3.33,-3.85,;3.33,-.77,;4.67,-1.54,;6,-.77,;7.34,-1.54,;7.34,-3.08,;8.67,-3.85,;6,-3.85,;-.67,-1.54,;-2,-.77,;-3.33,-1.54,;-3.33,-3.08,;-2,-3.85,;-.67,-3.08,;-4.67,-3.85,;-4.67,-5.39,;-6,-3.08,;-6,-1.54,;-7.34,-.77,;-7.34,.77,;-6,1.54,;-4.67,.77,;-4.67,-.77,;-6,3.08,;-4.67,3.85,;-4.67,5.39,;-6,6.16,;-6,7.7,;-7.34,5.39,;-8.67,6.16,;-7.34,3.85,)|
Show InChI InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfe...

US Patent US9051279 (2015)


BindingDB Entry DOI: 10.7270/Q2DV1HMM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50514642
PNG
(CHEMBL4593663)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]cc(C3=CCN(CC3)C(=O)C=C)c12 |t:31|
Show InChI InChI=1S/C31H28FN5O2/c1-3-27(38)37-12-10-21(11-13-37)25-16-33-30-28(25)29(34-17-35-30)24-14-23(32)15-26(18(24)2)36-31(39)22-8-6-20(7-9-22)19-4-5-19/h3,6-10,14-17,19H,1,4-5,11-13H2,2H3,(H,36,39)(H,33,34,35)
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TBA

Assay Description
Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00317
BindingDB Entry DOI: 10.7270/Q20K2D40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50514642
PNG
(CHEMBL4593663)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]cc(C3=CCN(CC3)C(=O)C=C)c12 |t:31|
Show InChI InChI=1S/C31H28FN5O2/c1-3-27(38)37-12-10-21(11-13-37)25-16-33-30-28(25)29(34-17-35-30)24-14-23(32)15-26(18(24)2)36-31(39)22-8-6-20(7-9-22)19-4-5-19/h3,6-10,14-17,19H,1,4-5,11-13H2,2H3,(H,36,39)(H,33,34,35)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay

J Med Chem 63: 5102-5118 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01916
BindingDB Entry DOI: 10.7270/Q2GB27FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259415
PNG
(US10457647, Example 14 | US11180460, Example 14 | ...)
Show SMILES CCN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C
Show InChI InChI=1S/C28H29F2N5O3/c1-4-24(36)35(5-2)10-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)3)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h4,8-9,12-15,17H,1,5-7,10-11H2,2-3H3,(H,34,37)(H2,31,32,33)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay

J Med Chem 63: 5102-5118 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01916
BindingDB Entry DOI: 10.7270/Q2GB27FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259415
PNG
(US10457647, Example 14 | US11180460, Example 14 | ...)
Show SMILES CCN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C
Show InChI InChI=1S/C28H29F2N5O3/c1-4-24(36)35(5-2)10-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)3)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h4,8-9,12-15,17H,1,5-7,10-11H2,2-3H3,(H,34,37)(H2,31,32,33)
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259416
PNG
(US10457647, Example 15 | US11180460, Example 15 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OCCN(CCF)C(=O)C=C
Show InChI InChI=1S/C28H28F3N5O3/c1-3-24(37)36(9-8-29)10-11-39-26-25(33-15-34-27(26)32)21-13-19(30)14-23(16(21)2)35-28(38)20-7-6-18(12-22(20)31)17-4-5-17/h3,6-7,12-15,17H,1,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34)
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259434
PNG
(US10457647, Example 33 | US11180460, Example 33 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCN1C(=O)C=C |r|
Show InChI InChI=1S/C28H27F2N5O3/c1-3-24(36)35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)/t19-/m0/s1
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259429
PNG
(US10457647, Example 28 | US11180460, Example 28 | ...)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(N3CCc4cc(ccc4C3=O)C3CC3)c2CO)N(C1)C(=O)C=C |r|
Show InChI InChI=1S/C32H34FN5O5/c1-3-28(40)38-14-23(42-2)13-22(38)16-43-30-29(35-17-36-31(30)34)25-11-21(33)12-27(26(25)15-39)37-9-8-20-10-19(18-4-5-18)6-7-24(20)32(37)41/h3,6-7,10-12,17-18,22-23,39H,1,4-5,8-9,13-16H2,2H3,(H2,34,35,36)/t22-,23+/m0/s1
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259426
PNG
(US10457647, Example 25 | US11180460, Example 25 | ...)
Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO)C(=O)C=C
Show InChI InChI=1S/C29H30FN5O4/c1-3-25(37)34(2)10-11-39-27-26(32-16-33-28(27)31)22-13-20(30)14-24(23(22)15-36)35-9-8-19-12-18(17-4-5-17)6-7-21(19)29(35)38/h3,6-7,12-14,16-17,36H,1,4-5,8-11,15H2,2H3,(H2,31,32,33)
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259424
PNG
(US10457647, Example 23 | US11180460, Example 23 | ...)
Show SMILES CC#CC(=O)N1CCC[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C |r|
Show InChI InChI=1S/C30H29F2N5O3/c1-3-5-26(38)37-11-4-6-21(37)15-40-28-27(34-16-35-29(28)33)23-13-20(31)14-25(17(23)2)36-30(39)22-10-9-19(12-24(22)32)18-7-8-18/h9-10,12-14,16,18,21H,4,6-8,11,15H2,1-2H3,(H,36,39)(H2,33,34,35)/t21-/m0/s1
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259419
PNG
(US10457647, Example 18 | US11180460, Example 18 | ...)
Show SMILES CC#CC(=O)N[C@@H](C)COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C |r|
Show InChI InChI=1S/C28H27F2N5O3/c1-4-5-24(36)34-15(2)13-38-26-25(32-14-33-27(26)31)21-11-19(29)12-23(16(21)3)35-28(37)20-9-8-18(10-22(20)30)17-6-7-17/h8-12,14-15,17H,6-7,13H2,1-3H3,(H,34,36)(H,35,37)(H2,31,32,33)/t15-/m0/s1
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259416
PNG
(US10457647, Example 15 | US11180460, Example 15 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OCCN(CCF)C(=O)C=C
Show InChI InChI=1S/C28H28F3N5O3/c1-3-24(37)36(9-8-29)10-11-39-26-25(33-15-34-27(26)32)21-13-19(30)14-23(16(21)2)35-28(38)20-7-6-18(12-22(20)31)17-4-5-17/h3,6-7,12-15,17H,1,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34)
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259415
PNG
(US10457647, Example 14 | US11180460, Example 14 | ...)
Show SMILES CCN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C
Show InChI InChI=1S/C28H29F2N5O3/c1-4-24(36)35(5-2)10-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)3)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h4,8-9,12-15,17H,1,5-7,10-11H2,2-3H3,(H,34,37)(H2,31,32,33)
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259407
PNG
(US10457647, Example 6 | US11180460, Example 6 | US...)
Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C
Show InChI InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259404
PNG
(US10457647, Example 3 | US11180460, Example 3 | US...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC1CN(C1)C(=O)C#C
Show InChI InChI=1S/C27H23F2N5O3/c1-3-23(35)34-11-18(12-34)37-25-24(31-13-32-26(25)30)20-9-17(28)10-22(14(20)2)33-27(36)19-7-6-16(8-21(19)29)15-4-5-15/h1,6-10,13,15,18H,4-5,11-12H2,2H3,(H,33,36)(H2,30,31,32)
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50546179
PNG
(CHEMBL4739958)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]cc(C3CCN(CC3)C(=O)C=C)c12
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TBA

Assay Description
Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00317
BindingDB Entry DOI: 10.7270/Q20K2D40
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))		BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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TBA

Assay Description
Inhibition of BMX (unknown origin)

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00317
BindingDB Entry DOI: 10.7270/Q20K2D40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259440
PNG
(US10457647, Example 39 | US11180460, Example 39 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1C[C@H](CN1C(=O)C=C)C#N |r|
Show InChI InChI=1S/C30H28F2N6O3/c1-3-26(39)38-13-17(12-33)8-21(38)14-41-28-27(35-15-36-29(28)34)23-10-20(31)11-25(16(23)2)37-30(40)22-7-6-19(9-24(22)32)18-4-5-18/h3,6-7,9-11,15,17-18,21H,1,4-5,8,13-14H2,2H3,(H,37,40)(H2,34,35,36)/t17-,21-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PV6Q9F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259434
PNG
(US10457647, Example 33 | US11180460, Example 33 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCN1C(=O)C=C |r|
Show InChI InChI=1S/C28H27F2N5O3/c1-3-24(36)35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)/t19-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PV6Q9F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259429
PNG
(US10457647, Example 28 | US11180460, Example 28 | ...)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(N3CCc4cc(ccc4C3=O)C3CC3)c2CO)N(C1)C(=O)C=C |r|
Show InChI InChI=1S/C32H34FN5O5/c1-3-28(40)38-14-23(42-2)13-22(38)16-43-30-29(35-17-36-31(30)34)25-11-21(33)12-27(26(25)15-39)37-9-8-20-10-19(18-4-5-18)6-7-24(20)32(37)41/h3,6-7,10-12,17-18,22-23,39H,1,4-5,8-9,13-16H2,2H3,(H2,34,35,36)/t22-,23+/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PV6Q9F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259419
PNG
(US10457647, Example 18 | US11180460, Example 18 | ...)
Show SMILES CC#CC(=O)N[C@@H](C)COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C |r|
Show InChI InChI=1S/C28H27F2N5O3/c1-4-5-24(36)34-15(2)13-38-26-25(32-14-33-27(26)31)21-11-19(29)12-23(16(21)3)35-28(37)20-9-8-18(10-22(20)30)17-6-7-17/h8-12,14-15,17H,6-7,13H2,1-3H3,(H,34,36)(H,35,37)(H2,31,32,33)/t15-/m0/s1
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n/an/a 1n/an/an/an/a7.530



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259424
PNG
(US10457647, Example 23 | US11180460, Example 23 | ...)
Show SMILES CC#CC(=O)N1CCC[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C |r|
Show InChI InChI=1S/C30H29F2N5O3/c1-3-5-26(38)37-11-4-6-21(37)15-40-28-27(34-16-35-29(28)33)23-13-20(31)14-25(17(23)2)36-30(39)22-10-9-19(12-24(22)32)18-7-8-18/h9-10,12-14,16,18,21H,4,6-8,11,15H2,1-2H3,(H,36,39)(H2,33,34,35)/t21-/m0/s1
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n/an/a 1n/an/an/an/a7.530



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259426
PNG
(US10457647, Example 25 | US11180460, Example 25 | ...)
Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO)C(=O)C=C
Show InChI InChI=1S/C29H30FN5O4/c1-3-25(37)34(2)10-11-39-27-26(32-16-33-28(27)31)22-13-20(30)14-24(23(22)15-36)35-9-8-19-12-18(17-4-5-17)6-7-21(19)29(35)38/h3,6-7,12-14,16-17,36H,1,4-5,8-11,15H2,2H3,(H2,31,32,33)
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n/an/a 1n/an/an/an/a7.530



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259429
PNG
(US10457647, Example 28 | US11180460, Example 28 | ...)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(N3CCc4cc(ccc4C3=O)C3CC3)c2CO)N(C1)C(=O)C=C |r|
Show InChI InChI=1S/C32H34FN5O5/c1-3-28(40)38-14-23(42-2)13-22(38)16-43-30-29(35-17-36-31(30)34)25-11-21(33)12-27(26(25)15-39)37-9-8-20-10-19(18-4-5-18)6-7-24(20)32(37)41/h3,6-7,10-12,17-18,22-23,39H,1,4-5,8-9,13-16H2,2H3,(H2,34,35,36)/t22-,23+/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259434
PNG
(US10457647, Example 33 | US11180460, Example 33 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCN1C(=O)C=C |r|
Show InChI InChI=1S/C28H27F2N5O3/c1-3-24(36)35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)/t19-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259440
PNG
(US10457647, Example 39 | US11180460, Example 39 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1C[C@H](CN1C(=O)C=C)C#N |r|
Show InChI InChI=1S/C30H28F2N6O3/c1-3-26(39)38-13-17(12-33)8-21(38)14-41-28-27(35-15-36-29(28)34)23-10-20(31)11-25(16(23)2)37-30(40)22-7-6-19(9-24(22)32)18-4-5-18/h3,6-7,9-11,15,17-18,21H,1,4-5,8,13-14H2,2H3,(H,37,40)(H2,34,35,36)/t17-,21-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))		BDBM50092082
PNG
(CHEMBL3582441)
Show SMILES OC(=O)CN1CCN(CC1)c1cc(ccn1)-c1cnc2ccc(nn12)N1CCC[C@@H]1c1cccc(F)c1 |r|
Show InChI InChI=1S/C27H28FN7O2/c28-21-4-1-3-19(15-21)22-5-2-10-34(22)25-7-6-24-30-17-23(35(24)31-25)20-8-9-29-26(16-20)33-13-11-32(12-14-33)18-27(36)37/h1,3-4,6-9,15-17,22H,2,5,10-14,18H2,(H,36,37)/t22-/m1/s1
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by lucifer...

ACS Med Chem Lett 6: 562-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00050
BindingDB Entry DOI: 10.7270/Q2TM7CW4
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))		BDBM50092079
PNG
(CHEMBL3582439)
Show SMILES Fc1cccc(c1)[C@H]1CCCN1c1ccc2ncc(-c3ccccn3)n2n1 |r|
Show InChI InChI=1S/C21H18FN5/c22-16-6-3-5-15(13-16)18-8-4-12-26(18)21-10-9-20-24-14-19(27(20)25-21)17-7-1-2-11-23-17/h1-3,5-7,9-11,13-14,18H,4,8,12H2/t18-/m1/s1
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KEGG

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n/an/a 1n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by lucifer...

ACS Med Chem Lett 6: 562-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00050
BindingDB Entry DOI: 10.7270/Q2TM7CW4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259404
PNG
(US10457647, Example 3 | US11180460, Example 3 | US...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC1CN(C1)C(=O)C#C
Show InChI InChI=1S/C27H23F2N5O3/c1-3-23(35)34-11-18(12-34)37-25-24(31-13-32-26(25)30)20-9-17(28)10-22(14(20)2)33-27(36)19-7-6-16(8-21(19)29)15-4-5-15/h1,6-10,13,15,18H,4-5,11-12H2,2H3,(H,33,36)(H2,30,31,32)
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US Patent
n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US10457647 (2019)


BindingDB Entry DOI: 10.7270/Q2KH0QPQ
More data for this
Ligand-Target Pair
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