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Compile Data Set for Download or QSAR

Found 605 hits with Last Name = 'lukacs' and Initial = 'cm'   
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
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100437
PNG
(US8501732, I-1)
Show SMILES Clc1ccc2c(c1)n(-c1ccccc1)c(-c1ncco1)c(CNC(=O)c1ccn(Cc3ccccc3)c(=O)c1)c2=O
Show InChI InChI=1S/C32H23ClN4O4/c33-23-11-12-25-27(18-23)37(24-9-5-2-6-10-24)29(32-34-14-16-41-32)26(30(25)39)19-35-31(40)22-13-15-36(28(38)17-22)20-21-7-3-1-4-8-21/h1-18H,19-20H2,(H,35,40)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100609
PNG
(US8501732, I-169)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(nc2)N2CCOCC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
Show InChI InChI=1S/C28H25FN4O5/c1-37-28(36)25-22(17-31-27(35)18-7-10-24(30-16-18)32-11-13-38-14-12-32)26(34)21-9-8-19(29)15-23(21)33(25)20-5-3-2-4-6-20/h2-10,15-16H,11-14,17H2,1H3,(H,31,35)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100445
PNG
(US8501732, I-9)
Show SMILES O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2ncccc2c1=O)c1ccn(Cc2ccccc2)c(=O)c1
Show InChI InChI=1S/C31H23N5O4/c37-26-18-22(13-16-35(26)20-21-8-3-1-4-9-21)30(39)34-19-25-27(31-33-15-17-40-31)36(23-10-5-2-6-11-23)29-24(28(25)38)12-7-14-32-29/h1-18H,19-20H2,(H,34,39)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100550
PNG
(US8501732, I-110)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(cc2)-c2cnco2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C28H20ClN3O5/c1-36-28(35)25-22(14-31-27(34)18-9-7-17(8-10-18)24-15-30-16-37-24)26(33)21-12-11-19(29)13-23(21)32(25)20-5-3-2-4-6-20/h2-13,15-16H,14H2,1H3,(H,31,34)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100549
PNG
(US8501732, I-109)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(cc2)S(C)(=O)=O)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C26H21ClN2O6S/c1-35-26(32)23-21(15-28-25(31)16-8-11-19(12-9-16)36(2,33)34)24(30)20-13-10-17(27)14-22(20)29(23)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,28,31)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100551
PNG
(US8501732, I-111)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(cc2)-c2nnc[nH]2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C27H20ClN5O4/c1-37-27(36)23-21(14-29-26(35)17-9-7-16(8-10-17)25-30-15-31-32-25)24(34)20-12-11-18(28)13-22(20)33(23)19-5-3-2-4-6-19/h2-13,15H,14H2,1H3,(H,29,35)(H,30,31,32)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441819
PNG
(CHEMBL2436209 | US10053431, 89b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C31H30BrN5O4/c1-19(33-2)29(38)35-25-18-37(30(39)21-7-6-14-34-16-21)27-9-5-4-8-26(27)36(31(25)40)17-24-23-12-11-22(32)15-20(23)10-13-28(24)41-3/h4-16,19,25,33H,17-18H2,1-3H3,(H,35,38)/t19-,25-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441818
PNG
(CHEMBL2436213 | US10053431, 75d)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2CCOCC2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C31H35BrN4O5/c1-19(33-2)29(37)34-25-18-36(30(38)20-12-14-41-15-13-20)27-7-5-4-6-26(27)35(31(25)39)17-24-23-10-9-22(32)16-21(23)8-11-28(24)40-3/h4-11,16,19-20,25,33H,12-15,17-18H2,1-3H3,(H,34,37)/t19-,25-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441831
PNG
(CHEMBL2436212 | US10053431, 91c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)o2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C31H31BrN4O5/c1-18-9-13-28(41-18)31(39)36-17-24(34-29(37)19(2)33-3)30(38)35(25-7-5-6-8-26(25)36)16-23-22-12-11-21(32)15-20(22)10-14-27(23)40-4/h5-15,19,24,33H,16-17H2,1-4H3,(H,34,37)/t19-,24-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441816
PNG
(CHEMBL2436208 | US10053431, 41)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O |r|
Show InChI InChI=1S/C32H33N5O4/c1-20(34-2)30(38)35-26-19-37(31(39)22-12-15-23(33)16-13-22)28-11-7-6-10-27(28)36(32(26)40)18-25-24-9-5-4-8-21(24)14-17-29(25)41-3/h4-17,20,26,34H,18-19,33H2,1-3H3,(H,35,38)/t20-,26-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100573
PNG
(US8501732, I-133)
Show SMILES COC(=O)c1ccc(cc1)C(=O)NCc1c(C(=O)OC)n(-c2ccccc2)c2cc(Cl)ccc2c1=O
Show InChI InChI=1S/C27H21ClN2O6/c1-35-26(33)17-10-8-16(9-11-17)25(32)29-15-21-23(27(34)36-2)30(19-6-4-3-5-7-19)22-14-18(28)12-13-20(22)24(21)31/h3-14H,15H2,1-2H3,(H,29,32)
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441833
PNG
(CHEMBL2436334 | US10053431, 75b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C33H33BrN4O4/c1-20-9-11-22(12-10-20)32(40)38-19-27(36-31(39)21(2)35-3)33(41)37(28-7-5-6-8-29(28)38)18-26-25-15-14-24(34)17-23(25)13-16-30(26)42-4/h5-17,21,27,35H,18-19H2,1-4H3,(H,36,39)/t21-,27-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441834
PNG
(CHEMBL2436330 | US10053431, 91a)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C32H31BrN4O4/c1-20(34-2)30(38)35-26-19-37(31(39)21-9-5-4-6-10-21)28-12-8-7-11-27(28)36(32(26)40)18-25-24-15-14-23(33)17-22(24)13-16-29(25)41-3/h4-17,20,26,34H,18-19H2,1-3H3,(H,35,38)/t20-,26-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100552
PNG
(US8501732, I-112)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(nc2)N2CCOCC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C28H25ClN4O5/c1-37-28(36)25-22(17-31-27(35)18-7-10-24(30-16-18)32-11-13-38-14-12-32)26(34)21-9-8-19(29)15-23(21)33(25)20-5-3-2-4-6-20/h2-10,15-16H,11-14,17H2,1H3,(H,31,35)
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441832
PNG
(CHEMBL2436205 | US10053431, 90d)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)S(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C33H33BrN4O6S/c1-20(35-2)31(39)36-27-19-38(32(40)21-9-13-24(14-10-21)45(4,42)43)29-8-6-5-7-28(29)37(33(27)41)18-26-25-15-12-23(34)17-22(25)11-16-30(26)44-3/h5-17,20,27,35H,18-19H2,1-4H3,(H,36,39)/t20-,27-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441830
PNG
(CHEMBL2436210 | US10053431, 85)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C32H32BrN5O4/c1-20(34-2)31(40)36-26-19-37(30(39)15-21-7-6-14-35-17-21)27-8-4-5-9-28(27)38(32(26)41)18-25-24-12-11-23(33)16-22(24)10-13-29(25)42-3/h4-14,16-17,20,26,34H,15,18-19H2,1-3H3,(H,36,40)/t20-,26-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100553
PNG
(US8501732, I-113)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc3scnc3c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C26H18ClN3O4S/c1-34-26(33)23-19(13-28-25(32)15-7-10-22-20(11-15)29-14-35-22)24(31)18-9-8-16(27)12-21(18)30(23)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,28,32)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100448
PNG
(US8501732, I-12)
Show SMILES OCC1CCN(CC1)c1ccc(cn1)C(=O)NCc1c(-c2ncco2)n(-c2ccccc2)c2ncccc2c1=O
Show InChI InChI=1S/C30H28N6O4/c37-19-20-10-14-35(15-11-20)25-9-8-21(17-33-25)29(39)34-18-24-26(30-32-13-16-40-30)36(22-5-2-1-3-6-22)28-23(27(24)38)7-4-12-31-28/h1-9,12-13,16-17,20,37H,10-11,14-15,18-19H2,(H,34,39)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100574
PNG
(US8501732, I-134)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(OC)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C26H21ClN2O5/c1-33-19-11-8-16(9-12-19)25(31)28-15-21-23(26(32)34-2)29(18-6-4-3-5-7-18)22-14-17(27)10-13-20(22)24(21)30/h3-14H,15H2,1-2H3,(H,28,31)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100438
PNG
(US8501732, I-2)
Show SMILES Clc1ccc2c(c1)n(-c1ccccc1)c(-c1ncco1)c(CNC(=O)c1ccnc(c1)N1CCOCC1)c2=O
Show InChI InChI=1S/C29H24ClN5O4/c30-20-6-7-22-24(17-20)35(21-4-2-1-3-5-21)26(29-32-10-13-39-29)23(27(22)36)18-33-28(37)19-8-9-31-25(16-19)34-11-14-38-15-12-34/h1-10,13,16-17H,11-12,14-15,18H2,(H,33,37)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100554
PNG
(US8501732, I-114)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(cc2)-c2ncc[nH]2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C28H21ClN4O4/c1-37-28(36)24-22(16-32-27(35)18-9-7-17(8-10-18)26-30-13-14-31-26)25(34)21-12-11-19(29)15-23(21)33(24)20-5-3-2-4-6-20/h2-15H,16H2,1H3,(H,30,31)(H,32,35)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441829
PNG
(CHEMBL2436331 | US10053431, 75a)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C32H30BrFN4O4/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)42-3/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39)/t19-,26-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100555
PNG
(US8501732, I-115)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(cc2)S(N)(=O)=O)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C25H20ClN3O6S/c1-35-25(32)22-20(14-28-24(31)15-7-10-18(11-8-15)36(27,33)34)23(30)19-12-9-16(26)13-21(19)29(22)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,28,31)(H2,27,33,34)
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
Lactate dehydrogenase B (LDHB)


(Homo sapiens (Human))
BDBM50250655
PNG
(CHEMBL4059985)
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n/an/a 8n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL




J Med Chem 60: 9184-9204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00941
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100575
PNG
(US8501732, I-135)
Show SMILES COC(=O)c1c(CNC(=O)c2cccc(OC)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C26H21ClN2O5/c1-33-19-10-6-7-16(13-19)25(31)28-15-21-23(26(32)34-2)29(18-8-4-3-5-9-18)22-14-17(27)11-12-20(22)24(21)30/h3-14H,15H2,1-2H3,(H,28,31)
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100556
PNG
(US8501732, I-116)
Show SMILES COC(=O)c1c(CNC(=O)c2cnc(s2)N2CCOCC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C26H23ClN4O5S/c1-35-25(34)22-19(14-28-24(33)21-15-29-26(37-21)30-9-11-36-12-10-30)23(32)18-8-7-16(27)13-20(18)31(22)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,28,33)
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50250655
PNG
(CHEMBL4059985)
PDB
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n/an/a 9n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL




J Med Chem 60: 9184-9204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00941
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50250655
PNG
(CHEMBL4059985)
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National Center for Advancing Translational Sciences

Curated by ChEMBL




J Med Chem 60: 9184-9204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00941
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100439
PNG
(US8501732, I-3)
Show SMILES Clc1ccc2c(c1)n(-c1ccccc1)c(-c1ncco1)c(CNC(=O)c1ccc(nc1)N1CCOCC1)c2=O
Show InChI InChI=1S/C29H24ClN5O4/c30-20-7-8-22-24(16-20)35(21-4-2-1-3-5-21)26(29-31-10-13-39-29)23(27(22)36)18-33-28(37)19-6-9-25(32-17-19)34-11-14-38-15-12-34/h1-10,13,16-17H,11-12,14-15,18H2,(H,33,37)
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441810
PNG
(CHEMBL2436215 | US10053431, 76b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C28H31BrN4O6S/c1-17(30-2)27(35)31-22-15-32(26(34)16-40(4,37)38)23-7-5-6-8-24(23)33(28(22)36)14-21-20-11-10-19(29)13-18(20)9-12-25(21)39-3/h5-13,17,22,30H,14-16H2,1-4H3,(H,31,35)/t17-,22-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441828
PNG
(CHEMBL2436211 | US10053431, 76c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnccn2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C30H29BrN6O4/c1-18(32-2)28(38)35-24-17-37(29(39)23-15-33-12-13-34-23)26-7-5-4-6-25(26)36(30(24)40)16-22-21-10-9-20(31)14-19(21)8-11-27(22)41-3/h4-15,18,24,32H,16-17H2,1-3H3,(H,35,38)/t18-,24-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441827
PNG
(CHEMBL2436217 | US9422331, 11)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O |r|
Show InChI InChI=1S/C29H33BrN4O6S/c1-17(31-3)28(36)32-27-18(2)34(26(35)16-41(5,38)39)24-12-7-6-11-23(24)33(29(27)37)15-21-19-9-8-10-22(30)20(19)13-14-25(21)40-4/h6-14,17-18,27,31H,15-16H2,1-5H3,(H,32,36)/t17-,18-,27-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100610
PNG
(US8501732, I-170)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(Cl)nc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
Show InChI InChI=1S/C24H17ClFN3O4/c1-33-24(32)21-18(13-28-23(31)14-7-10-20(25)27-12-14)22(30)17-9-8-15(26)11-19(17)29(21)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,28,31)
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441821
PNG
(CHEMBL2436223 | US9422331, 27)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2cc(ccc2N(Cc2c(OC)ccc3ccccc23)C1=O)C#N |r|
Show InChI InChI=1S/C30H33N5O6S/c1-18(32-3)29(37)33-28-19(2)35(27(36)17-42(5,39)40)25-14-20(15-31)10-12-24(25)34(30(28)38)16-23-22-9-7-6-8-21(22)11-13-26(23)41-4/h6-14,18-19,28,32H,16-17H2,1-5H3,(H,33,37)/t18-,19-,28-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/s2
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n/an/a<10n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL




J Med Chem 60: 9184-9204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00941
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100557
PNG
(US8501732, I-117)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(cc2)C(N)=O)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C26H20ClN3O5/c1-35-26(34)22-20(14-29-25(33)16-9-7-15(8-10-16)24(28)32)23(31)19-12-11-17(27)13-21(19)30(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H2,28,32)(H,29,33)
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441826
PNG
(CHEMBL2436216 | US9422331, 10)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C29H33BrN4O6S/c1-17(31-3)28(36)32-27-18(2)34(26(35)16-41(5,38)39)24-9-7-6-8-23(24)33(29(27)37)15-22-21-12-11-20(30)14-19(21)10-13-25(22)40-4/h6-14,17-18,27,31H,15-16H2,1-5H3,(H,32,36)/t17-,18-,27-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441825
PNG
(CHEMBL2436333 | US10053431, 90a)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2F)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C32H30BrFN4O4/c1-19(35-2)30(39)36-26-18-38(31(40)23-8-4-5-9-25(23)34)28-11-7-6-10-27(28)37(32(26)41)17-24-22-14-13-21(33)16-20(22)12-15-29(24)42-3/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39)/t19-,26-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100502
PNG
(US8501732, I-62)
Show SMILES CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(cn1)C(=O)NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O |THB:5:7:12.13:10,14:13:7.8:10|
Show InChI InChI=1S/C32H32ClN5O4/c1-32(2,3)42-31(41)38-19-24-14-25(38)18-37(24)28-12-9-20(15-34-28)30(40)35-16-21-17-36(23-7-5-4-6-8-23)27-13-22(33)10-11-26(27)29(21)39/h4-13,15,17,24-25H,14,16,18-19H2,1-3H3,(H,35,40)
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100558
PNG
(US8501732, I-118)
Show SMILES CNC(=O)c1ccc(cc1)C(=O)NCc1c(C(=O)OC)n(-c2ccccc2)c2cc(Cl)ccc2c1=O
Show InChI InChI=1S/C27H22ClN3O5/c1-29-25(33)16-8-10-17(11-9-16)26(34)30-15-21-23(27(35)36-2)31(19-6-4-3-5-7-19)22-14-18(28)12-13-20(22)24(21)32/h3-14H,15H2,1-2H3,(H,29,33)(H,30,34)
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441817
PNG
(CHEMBL2436332 | US10053431, 90b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(F)c2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C32H30BrFN4O4/c1-19(35-2)30(39)36-26-18-38(31(40)21-7-6-8-23(34)16-21)28-10-5-4-9-27(28)37(32(26)41)17-25-24-13-12-22(33)15-20(24)11-14-29(25)42-3/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39)/t19-,26-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392983
PNG
(CHEMBL2152383)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H]2[C@H]3C[C@H]4C[C@@H]2C[C@](O)(C4)C3)c(=O)c2cccnc2n1-c1ccccc1 |r,TLB:26:23:20:16.17.18,THB:18:17:22:20.19.25,18:19:16.17.26:22,15:16:22:20.19.25,24:23:20:16.17.18|
Show InChI InChI=1S/C34H33N3O5/c1-42-33(40)29-27(30(38)26-8-5-13-35-31(26)37(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(39)36-28-23-14-21-15-24(28)19-34(41,17-21)18-23/h2-13,21,23-24,28,41H,14-19H2,1H3,(H,36,39)/t21-,23-,24+,28-,34-
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392984
PNG
(CHEMBL2152384)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H](CO)C(C)(C)C)c(=O)c2cccnc2n1-c1ccccc1 |r|
Show InChI InChI=1S/C30H31N3O5/c1-30(2,3)24(18-34)32-28(36)20-14-12-19(13-15-20)17-23-25(29(37)38-4)33(21-9-6-5-7-10-21)27-22(26(23)35)11-8-16-31-27/h5-16,24,34H,17-18H2,1-4H3,(H,32,36)/t24-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100590
PNG
(US8501732, I-150)
Show SMILES COC(=O)c1c(CNC(=O)c2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C25H19ClN2O4/c1-32-25(31)22-20(15-27-24(30)16-8-4-2-5-9-16)23(29)19-13-12-17(26)14-21(19)28(22)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,27,30)
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100577
PNG
(US8501732, I-137)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(F)c(F)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C25H17ClF2N2O4/c1-34-25(33)22-18(13-29-24(32)14-7-10-19(27)20(28)11-14)23(31)17-9-8-15(26)12-21(17)30(22)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,29,32)
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100576
PNG
(US8501732, I-136)
Show SMILES COC(=O)c1c(CNC(=O)c2ccncc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C24H18ClN3O4/c1-32-24(31)21-19(14-27-23(30)15-9-11-26-12-10-15)22(29)18-8-7-16(25)13-20(18)28(21)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,27,30)
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100559
PNG
(US8501732, I-119)
Show SMILES COC(=O)c1c(CNC(=O)c2cnn(Cc3ccccc3)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C29H23ClN4O4/c1-38-29(37)26-24(16-31-28(36)20-15-32-33(18-20)17-19-8-4-2-5-9-19)27(35)23-13-12-21(30)14-25(23)34(26)22-10-6-3-7-11-22/h2-15,18H,16-17H2,1H3,(H,31,36)
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100469
PNG
(US8501732, I-29)
Show SMILES Clc1ccc2c(c1)n(cc(CNC(=O)c1ccn(Cc3ccccc3)c(=O)c1)c2=O)-c1ccccc1
Show InChI InChI=1S/C29H22ClN3O3/c30-23-11-12-25-26(16-23)33(24-9-5-2-6-10-24)19-22(28(25)35)17-31-29(36)21-13-14-32(27(34)15-21)18-20-7-3-1-4-8-20/h1-16,19H,17-18H2,(H,31,36)
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100579
PNG
(US8501732, I-139)
Show SMILES COC(=O)c1c(CNC(=O)c2cccnc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C24H18ClN3O4/c1-32-24(31)21-19(14-27-23(30)15-6-5-11-26-13-15)22(29)18-10-9-16(25)12-20(18)28(21)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,27,30)
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM100578
PNG
(US8501732, I-138)
Show SMILES COC(=O)c1c(CNC(=O)c2cccc(F)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C25H18ClFN2O4/c1-33-25(32)22-20(14-28-24(31)15-6-5-7-17(27)12-15)23(30)19-11-10-16(26)13-21(19)29(22)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,28,31)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.


US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
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