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Compile Data Set for Download or QSAR

Found 131 hits with Last Name = 'vuppugalla' and Initial = 'r'   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122323
PNG
(CHEMBL3622146)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(s1)C(=O)N1CCS(=O)(=O)CC1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C27H32N8O4S2/c1-4-34-19(25(36)35(16-5-6-16)17-7-8-17)13-18-21-20(28-14-32(21)3)23(30-24(18)34)31-27-29-15(2)22(40-27)26(37)33-9-11-41(38,39)12-10-33/h13-14,16-17H,4-12H2,1-3H3,(H,29,30,31)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122326
PNG
(CHEMBL3622143)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(s1)C(=O)NC)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C24H28N8O2S/c1-5-31-16(23(34)32(13-6-7-13)14-8-9-14)10-15-18-17(26-11-30(18)4)20(28-21(15)31)29-24-27-12(2)19(35-24)22(33)25-3/h10-11,13-14H,5-9H2,1-4H3,(H,25,33)(H,27,28,29)
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n/an/a 0.900n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122318
PNG
(BMS-911543)
Show SMILES CCn1c(cc2c1nc(Nc1cc(C)n(C)n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122319
PNG
(CHEMBL3622150)
Show SMILES CCn1c(cc2c1nc(Nc1cc(C)[nH]n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H26N8O/c1-4-29-16(22(31)30(13-5-6-13)14-7-8-14)10-15-19-18(23-11-28(19)3)20(25-21(15)29)24-17-9-12(2)26-27-17/h9-11,13-14H,4-8H2,1-3H3,(H2,24,25,26,27)
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121379
PNG
(CHEMBL3622134)
Show SMILES CCn1c(cc2c1nc(Nc1nccs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C21H23N7OS/c1-3-27-15(20(29)28(12-4-5-12)13-6-7-13)10-14-17-16(23-11-26(17)2)18(24-19(14)27)25-21-22-8-9-30-21/h8-13H,3-7H2,1-2H3,(H,22,24,25)
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Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122327
PNG
(CHEMBL3622142)
Show SMILES CCc1nc(Nc2nc3n(CC)c(cc3c3n(C)cnc23)C(=O)N(C2CC2)C2CC2)sc1C
Show InChI InChI=1S/C24H29N7OS/c1-5-17-13(3)33-24(26-17)28-21-19-20(29(4)12-25-19)16-11-18(30(6-2)22(16)27-21)23(32)31(14-7-8-14)15-9-10-15/h11-12,14-15H,5-10H2,1-4H3,(H,26,27,28)
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Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122324
PNG
(CHEMBL3622145)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(s1)S(C)(=O)=O)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-5-29-16(21(31)30(13-6-7-13)14-8-9-14)10-15-18-17(24-11-28(18)3)19(26-20(15)29)27-23-25-12(2)22(34-23)35(4,32)33/h10-11,13-14H,5-9H2,1-4H3,(H,25,26,27)
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Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122321
PNG
(CHEMBL3622148)
Show SMILES CCn1nc(Nc2nc3n(CC)c(cc3c3n(C)cnc23)C(=O)N(C2CC2)C2CC2)cc1C
Show InChI InChI=1S/C24H30N8O/c1-5-30-18(24(33)32(15-7-8-15)16-9-10-16)12-17-21-20(25-13-29(21)4)22(27-23(17)30)26-19-11-14(3)31(6-2)28-19/h11-13,15-16H,5-10H2,1-4H3,(H,26,27,28)
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Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121378
PNG
(CHEMBL3622135)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)cs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H25N7OS/c1-4-28-16(21(30)29(13-5-6-13)14-7-8-14)9-15-18-17(23-11-27(18)3)19(25-20(15)28)26-22-24-12(2)10-31-22/h9-11,13-14H,4-8H2,1-3H3,(H,24,25,26)
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Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50122319
PNG
(CHEMBL3622150)
Show SMILES CCn1c(cc2c1nc(Nc1cc(C)[nH]n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H26N8O/c1-4-29-16(22(31)30(13-5-6-13)14-7-8-14)10-15-19-18(23-11-28(19)3)20(25-21(15)29)24-17-9-12(2)26-27-17/h9-11,13-14H,4-8H2,1-3H3,(H2,24,25,26,27)
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Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant TYK2 (unknown origin) by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121377
PNG
(CHEMBL3622136)
Show SMILES CCn1c(cc2c1nc(Nc1ncc(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H25N7OS/c1-4-28-16(21(30)29(13-5-6-13)14-7-8-14)9-15-18-17(24-11-27(18)3)19(25-20(15)28)26-22-23-10-12(2)31-22/h9-11,13-14H,4-8H2,1-3H3,(H,23,25,26)
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Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121391
PNG
(CHEMBL3622137)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)
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n/an/a 2.5n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071844
PNG
(CHEMBL3410875)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C56H77N9O7/c1-32(57-9)48(66)62-46(55(3,4)5)53(71)64-30-37-27-39(26-25-36(37)28-44(64)51(69)60-42-23-15-19-34-17-11-13-21-40(34)42)59-50(68)38-29-45(52(70)61-43-24-16-20-35-18-12-14-22-41(35)43)65(31-38)54(72)47(56(6,7)8)63-49(67)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,38,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,59,68)(H,60,69)(H,61,70)(H,62,66)(H,63,67)/t32-,33-,38-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50112346
PNG
(CHEMBL3609325)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCCCC2)cc3)C(O)=O)cc1)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C83H106N14O14S/c1-49(84-9)73(98)90-71(82(3,4)5)79(104)95-45-55-17-15-16-36-110-62-30-24-51(25-31-62)39-67(81(106)107)88-75(100)65(40-53-22-28-56-18-11-13-20-58(56)37-53)86-78(103)69-44-61(47-96(69)80(105)72(83(6,7)8)91-74(99)50(2)85-10)97-46-60(92-94-97)48-111-63-32-26-52(27-33-63)43-70(93-112(108,109)64-34-35-64)89-76(101)66(87-77(102)68(95)42-55)41-54-23-29-57-19-12-14-21-59(57)38-54/h11-14,18-33,37-38,46,49-50,55,61,64-72,84-85,93H,15-17,34-36,39-45,47-48H2,1-10H3,(H,86,103)(H,87,102)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)/t49-,50-,55-,61-,65-,66-,67-,68-,69-,70+,71+,72+/s2
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of cIAP BIR2-3 domain (unknown origin)


ACS Med Chem Lett 6: 770-5 (2015)


BindingDB Entry DOI: 10.7270/Q29P33D2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122325
PNG
(CHEMBL3622144)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C(=O)NC)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C24H28N8O2S/c1-5-31-16(23(34)32(13-6-7-13)14-8-9-14)10-15-19-18(26-11-30(19)4)20(28-21(15)31)29-24-27-17(12(2)35-24)22(33)25-3/h10-11,13-14H,5-9H2,1-4H3,(H,25,33)(H,27,28,29)
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Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071846
PNG
(CHEMBL3410877)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C55H77N9O6/c1-32(56-9)48(65)61-46(54(3,4)5)52(69)63-30-37-27-38(26-25-36(37)28-44(63)50(67)59-42-23-15-19-34-17-11-13-21-40(34)42)58-39-29-45(51(68)60-43-24-16-20-35-18-12-14-22-41(35)43)64(31-39)53(70)47(55(6,7)8)62-49(66)33(2)57-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,56-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,59,67)(H,60,68)(H,61,65)(H,62,66)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071850
PNG
(CHEMBL3410808 | US9783573, Example 3)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)CCCC(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C60H84N10O8/c1-35(61-9)53(73)67-51(59(3,4)5)57(77)69-33-40-30-41(29-28-39(40)31-47(69)55(75)65-45-24-15-20-37-18-11-13-22-43(37)45)63-49(71)26-17-27-50(72)64-42-32-48(56(76)66-46-25-16-21-38-19-12-14-23-44(38)46)70(34-42)58(78)52(60(6,7)8)68-54(74)36(2)62-10/h11-14,18-19,22-23,28-30,35-36,42,45-48,51-52,61-62H,15-17,20-21,24-27,31-34H2,1-10H3,(H,63,71)(H,64,72)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t35-,36-,42-,45+,46+,47-,48-,51+,52+/s2
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n/an/a 3.40n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50112346
PNG
(CHEMBL3609325)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCCCC2)cc3)C(O)=O)cc1)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C83H106N14O14S/c1-49(84-9)73(98)90-71(82(3,4)5)79(104)95-45-55-17-15-16-36-110-62-30-24-51(25-31-62)39-67(81(106)107)88-75(100)65(40-53-22-28-56-18-11-13-20-58(56)37-53)86-78(103)69-44-61(47-96(69)80(105)72(83(6,7)8)91-74(99)50(2)85-10)97-46-60(92-94-97)48-111-63-32-26-52(27-33-63)43-70(93-112(108,109)64-34-35-64)89-76(101)66(87-77(102)68(95)42-55)41-54-23-29-57-19-12-14-21-59(57)38-54/h11-14,18-33,37-38,46,49-50,55,61,64-72,84-85,93H,15-17,34-36,39-45,47-48H2,1-10H3,(H,86,103)(H,87,102)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)/t49-,50-,55-,61-,65-,66-,67-,68-,69-,70+,71+,72+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of XIAP BIR3 domain (unknown origin)


ACS Med Chem Lett 6: 770-5 (2015)


BindingDB Entry DOI: 10.7270/Q29P33D2
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071847
PNG
(CHEMBL3410878)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Oc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C55H76N8O7/c1-32(56-9)48(64)60-46(54(3,4)5)52(68)62-30-37-27-38(26-25-36(37)28-44(62)50(66)58-42-23-15-19-34-17-11-13-21-40(34)42)70-39-29-45(51(67)59-43-24-16-20-35-18-12-14-22-41(35)43)63(31-39)53(69)47(55(6,7)8)61-49(65)33(2)57-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,56-57H,15-16,19-20,23-24,28-31H2,1-10H3,(H,58,66)(H,59,67)(H,60,64)(H,61,65)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071820
PNG
(CHEMBL3410871)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)C1(CCC1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C61H84N10O8/c1-35(62-9)51(72)68-49(59(3,4)5)55(76)70-33-40-30-41(27-26-39(40)31-47(70)53(74)66-45-24-15-20-37-18-11-13-22-43(37)45)64-57(78)61(28-17-29-61)58(79)65-42-32-48(54(75)67-46-25-16-21-38-19-12-14-23-44(38)46)71(34-42)56(77)50(60(6,7)8)69-52(73)36(2)63-10/h11-14,18-19,22-23,26-27,30,35-36,42,45-50,62-63H,15-17,20-21,24-25,28-29,31-34H2,1-10H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,68,72)(H,69,73)/t35-,36-,42-,45+,46+,47-,48-,49+,50+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121383
PNG
(CHEMBL3622130)
Show SMILES CCn1c(cc2c1nc(NC)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C19H24N6O/c1-4-24-14(19(26)25(11-5-6-11)12-7-8-12)9-13-16-15(21-10-23(16)3)17(20-2)22-18(13)24/h9-12H,4-8H2,1-3H3,(H,20,22)
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Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071849
PNG
(CHEMBL3410807)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NCCc1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C64H86N10O7/c1-38(65-9)56(75)71-54(63(3,4)5)61(80)73-36-45-33-46(30-29-44(45)34-52(73)59(78)69-50-23-15-19-41-17-11-13-21-48(41)50)68-58(77)43-27-25-40(26-28-43)31-32-67-47-35-53(60(79)70-51-24-16-20-42-18-12-14-22-49(42)51)74(37-47)62(81)55(64(6,7)8)72-57(76)39(2)66-10/h11-14,17-18,21-22,25-30,33,38-39,47,50-55,65-67H,15-16,19-20,23-24,31-32,34-37H2,1-10H3,(H,68,77)(H,69,78)(H,70,79)(H,71,75)(H,72,76)/t38-,39-,47-,50+,51+,52-,53-,54+,55+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121385
PNG
(CHEMBL3622128)
Show SMILES CNc1nc2n(CCCO)c(cc2c2n(C)cnc12)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C20H26N6O2/c1-21-18-16-17(24(2)11-22-16)14-10-15(25(8-3-9-27)19(14)23-18)20(28)26(12-4-5-12)13-6-7-13/h10-13,27H,3-9H2,1-2H3,(H,21,23)
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Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071845
PNG
(CHEMBL3410876)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C56H77N9O7/c1-32(57-9)48(66)62-46(55(3,4)5)53(71)64-30-38-27-37(26-25-36(38)28-44(64)51(69)60-42-23-15-19-34-17-11-13-21-40(34)42)50(68)59-39-29-45(52(70)61-43-24-16-20-35-18-12-14-22-41(35)43)65(31-39)54(72)47(56(6,7)8)63-49(67)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,59,68)(H,60,69)(H,61,70)(H,62,66)(H,63,67)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071843
PNG
(CHEMBL3410873)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)CNc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C57H80N10O7/c1-33(58-9)50(69)64-48(56(3,4)5)54(73)66-31-38-27-39(26-25-37(38)28-45(66)52(71)62-43-23-15-19-35-17-11-13-21-41(35)43)60-30-47(68)61-40-29-46(53(72)63-44-24-16-20-36-18-12-14-22-42(36)44)67(32-40)55(74)49(57(6,7)8)65-51(70)34(2)59-10/h11-14,17-18,21-22,25-27,33-34,40,43-46,48-49,58-60H,15-16,19-20,23-24,28-32H2,1-10H3,(H,61,68)(H,62,71)(H,63,72)(H,64,69)(H,65,70)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071821
PNG
(CHEMBL3410872 | US9783573, Example 6)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C57H78N10O8/c1-32(58-9)48(68)64-46(56(3,4)5)54(74)66-30-37-27-38(26-25-36(37)28-44(66)50(70)62-42-23-15-19-34-17-11-13-21-40(34)42)60-52(72)53(73)61-39-29-45(51(71)63-43-24-16-20-35-18-12-14-22-41(35)43)67(31-39)55(75)47(57(6,7)8)65-49(69)33(2)59-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,58-59H,15-16,19-20,23-24,28-31H2,1-10H3,(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,64,68)(H,65,69)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071848
PNG
(CHEMBL3410879)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)c1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C55H76N8O6/c1-32(56-9)48(64)60-46(54(3,4)5)52(68)62-30-38-27-36(25-26-37(38)28-44(62)50(66)58-42-23-15-19-34-17-11-13-21-40(34)42)39-29-45(51(67)59-43-24-16-20-35-18-12-14-22-41(35)43)63(31-39)53(69)47(55(6,7)8)61-49(65)33(2)57-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,56-57H,15-16,19-20,23-24,28-31H2,1-10H3,(H,58,66)(H,59,67)(H,60,64)(H,61,65)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071863
PNG
(CHEMBL3410874)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C56H78N10O7/c1-32(57-9)48(67)63-46(55(3,4)5)52(71)65-30-37-27-38(26-25-36(37)28-44(65)50(69)61-42-23-15-19-34-17-11-13-21-40(34)42)59-54(73)60-39-29-45(51(70)62-43-24-16-20-35-18-12-14-22-41(35)43)66(31-39)53(72)47(56(6,7)8)64-49(68)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)(H2,59,60,73)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121390
PNG
(CHEMBL3622138)
Show SMILES CNc1nc2n(C[C@H](O)CO)c(cc2c2n(C)cnc12)-c1nnnn1C1CC1 |r|
Show InChI InChI=1/C17H21N9O2/c1-18-15-13-14(24(2)8-19-13)11-5-12(17-21-22-23-26(17)9-3-4-9)25(16(11)20-15)6-10(28)7-27/h5,8-10,27-28H,3-4,6-7H2,1-2H3,(H,18,20)/t10-/s2
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n/an/a 7.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121386
PNG
(CHEMBL3622127)
Show SMILES CNc1nc2n(C[C@H](O)CO)c(cc2c2n(C)cnc12)C(=O)N(C1CC1)C1CC1 |r|
Show InChI InChI=1/C20H26N6O3/c1-21-18-16-17(24(2)10-22-16)14-7-15(25(19(14)23-18)8-13(28)9-27)20(29)26(11-3-4-11)12-5-6-12/h7,10-13,27-28H,3-6,8-9H2,1-2H3,(H,21,23)/t13-/s2
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n/an/a 8.20n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50030280
PNG
(CHEMBL3339214 | US9783573, Example 10)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C63H82N10O8/c1-36(64-9)54(74)70-52(62(3,4)5)60(80)72-34-43-31-44(30-29-42(43)32-50(72)58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)66-56(76)40-25-27-41(28-26-40)57(77)67-45-33-51(59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)73(35-45)61(81)53(63(6,7)8)71-55(75)37(2)65-10/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45-,48+,49+,50-,51-,52+,53+/s2
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50121391
PNG
(CHEMBL3622137)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant Fyn (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121380
PNG
(CHEMBL3622133)
Show SMILES CCn1c(cc2c1nc(NC(=O)NCCOC)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H29N7O3/c1-4-28-16(21(30)29(13-5-6-13)14-7-8-14)11-15-18-17(24-12-27(18)2)19(25-20(15)28)26-22(31)23-9-10-32-3/h11-14H,4-10H2,1-3H3,(H2,23,25,26,31)
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121384
PNG
(CHEMBL3622129)
Show SMILES CNc1nc2n(C[C@@H](C)O)c(cc2c2n(C)cnc12)C(=O)N(C1CC1)C1CC1 |r|
Show InChI InChI=1/C20H26N6O2/c1-11(27)9-25-15(20(28)26(12-4-5-12)13-6-7-13)8-14-17-16(22-10-24(17)3)18(21-2)23-19(14)25/h8,10-13,27H,4-7,9H2,1-3H3,(H,21,23)/t11-/s2
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50122319
PNG
(CHEMBL3622150)
Show SMILES CCn1c(cc2c1nc(Nc1cc(C)[nH]n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H26N8O/c1-4-29-16(22(31)30(13-5-6-13)14-7-8-14)10-15-19-18(23-11-28(19)3)20(25-21(15)29)24-17-9-12(2)26-27-17/h9-11,13-14H,4-8H2,1-3H3,(H2,24,25,26,27)
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071851
PNG
(CHEMBL3410809)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C60H78F6N10O8/c1-32(67-9)48(77)73-46(56(3,4)5)52(81)75-30-37-27-38(26-25-36(37)28-44(75)50(79)71-42-23-15-19-34-17-11-13-21-40(34)42)69-54(83)58(61,62)60(65,66)59(63,64)55(84)70-39-29-45(51(80)72-43-24-16-20-35-18-12-14-22-41(35)43)76(31-39)53(82)47(57(6,7)8)74-49(78)33(2)68-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,67-68H,15-16,19-20,23-24,28-31H2,1-10H3,(H,69,83)(H,70,84)(H,71,79)(H,72,80)(H,73,77)(H,74,78)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50122326
PNG
(CHEMBL3622143)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(s1)C(=O)NC)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C24H28N8O2S/c1-5-31-16(23(34)32(13-6-7-13)14-8-9-14)10-15-18-17(26-11-30(18)4)20(28-21(15)31)29-24-27-12(2)19(35-24)22(33)25-3/h10-11,13-14H,5-9H2,1-4H3,(H,25,33)(H,27,28,29)
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50122326
PNG
(CHEMBL3622143)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(s1)C(=O)NC)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C24H28N8O2S/c1-5-31-16(23(34)32(13-6-7-13)14-8-9-14)10-15-18-17(26-11-30(18)4)20(28-21(15)31)29-24-27-12(2)19(35-24)22(33)25-3/h10-11,13-14H,5-9H2,1-4H3,(H,25,33)(H,27,28,29)
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Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121379
PNG
(CHEMBL3622134)
Show SMILES CCn1c(cc2c1nc(Nc1nccs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C21H23N7OS/c1-3-27-15(20(29)28(12-4-5-12)13-6-7-13)10-14-17-16(23-11-26(17)2)18(24-19(14)27)25-21-22-8-9-30-21/h8-13H,3-7H2,1-2H3,(H,22,24,25)
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 in human SET2 cells assessed as inhibition of cell proliferation after 72 hrs by [3H]-thymidine incorporation assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50122325
PNG
(CHEMBL3622144)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C(=O)NC)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C24H28N8O2S/c1-5-31-16(23(34)32(13-6-7-13)14-8-9-14)10-15-19-18(26-11-30(19)4)20(28-21(15)31)29-24-27-17(12(2)35-24)22(33)25-3/h10-11,13-14H,5-9H2,1-4H3,(H,25,33)(H,27,28,29)
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50121378
PNG
(CHEMBL3622135)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)cs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H25N7OS/c1-4-28-16(21(30)29(13-5-6-13)14-7-8-14)9-15-18-17(23-11-27(18)3)19(25-20(15)28)26-22-24-12(2)10-31-22/h9-11,13-14H,4-8H2,1-3H3,(H,24,25,26)
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121377
PNG
(CHEMBL3622136)
Show SMILES CCn1c(cc2c1nc(Nc1ncc(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H25N7OS/c1-4-28-16(21(30)29(13-5-6-13)14-7-8-14)9-15-18-17(24-11-27(18)3)19(25-20(15)28)26-22-23-10-12(2)31-22/h9-11,13-14H,4-8H2,1-3H3,(H,23,25,26)
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n/an/a 25n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 in human SET2 cells assessed as inhibition of cell proliferation after 72 hrs by [3H]-thymidine incorporation assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121381
PNG
(CHEMBL3622132)
Show SMILES CCn1c(cc2c1nc(NC(=O)OCCOC)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H28N6O4/c1-4-27-16(21(29)28(13-5-6-13)14-7-8-14)11-15-18-17(23-12-26(18)2)19(24-20(15)27)25-22(30)32-10-9-31-3/h11-14H,4-10H2,1-3H3,(H,24,25,30)
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Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50121379
PNG
(CHEMBL3622134)
Show SMILES CCn1c(cc2c1nc(Nc1nccs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C21H23N7OS/c1-3-27-15(20(29)28(12-4-5-12)13-6-7-13)10-14-17-16(23-11-26(17)2)18(24-19(14)27)25-21-22-8-9-30-21/h8-13H,3-7H2,1-2H3,(H,22,24,25)
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Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tyk2 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50122323
PNG
(CHEMBL3622146)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(s1)C(=O)N1CCS(=O)(=O)CC1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C27H32N8O4S2/c1-4-34-19(25(36)35(16-5-6-16)17-7-8-17)13-18-21-20(28-14-32(21)3)23(30-24(18)34)31-27-29-15(2)22(40-27)26(37)33-9-11-41(38,39)12-10-33/h13-14,16-17H,4-12H2,1-3H3,(H,29,30,31)
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n/an/a 31n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122322
PNG
(CHEMBL3622147)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)n(C)n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H27N9O/c1-5-30-16(21(32)31(13-6-7-13)14-8-9-14)10-15-18-17(23-11-28(18)3)19(25-20(15)30)26-22-24-12(2)29(4)27-22/h10-11,13-14H,5-9H2,1-4H3,(H,25,26,27)
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n/an/a 33n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50122324
PNG
(CHEMBL3622145)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(s1)S(C)(=O)=O)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-5-29-16(21(31)30(13-6-7-13)14-8-9-14)10-15-18-17(24-11-28(18)3)19(26-20(15)29)27-23-25-12(2)22(34-23)35(4,32)33/h10-11,13-14H,5-9H2,1-4H3,(H,25,26,27)
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n/an/a 40n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50121379
PNG
(CHEMBL3622134)
Show SMILES CCn1c(cc2c1nc(Nc1nccs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C21H23N7OS/c1-3-27-15(20(29)28(12-4-5-12)13-6-7-13)10-14-17-16(23-11-26(17)2)18(24-19(14)27)25-21-22-8-9-30-21/h8-13H,3-7H2,1-2H3,(H,22,24,25)
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n/an/a 40n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121382
PNG
(CHEMBL3622131)
Show SMILES CCn1c(cc2c1nc(NCCCOC)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H30N6O2/c1-4-27-17(22(29)28(14-6-7-14)15-8-9-15)12-16-19-18(24-13-26(19)2)20(25-21(16)27)23-10-5-11-30-3/h12-15H,4-11H2,1-3H3,(H,23,25)
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n/an/a 40n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121388
PNG
(CHEMBL3622140)
Show SMILES CCN(C(C)C)C(=O)c1cc2c(nc(NC)c3ncn(C)c23)n1C[C@H](O)CO |r|
Show InChI InChI=1/C19H28N6O3/c1-6-24(11(2)3)19(28)14-7-13-16-15(21-10-23(16)5)17(20-4)22-18(13)25(14)8-12(27)9-26/h7,10-12,26-27H,6,8-9H2,1-5H3,(H,20,22)/t12-/s2
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n/an/a 43n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
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