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Compile Data Set for Download or QSAR

Found 397 hits with Last Name = 'penhallow' and Initial = 'b'   
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
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50092365
PNG
((R)-1-((1H-imidazol-5-yl)methyl)-3-benzyl-4-(thiop...)
Show SMILES O=S(=O)(N1Cc2cc(ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C#N)c1cccs1
Show InChI InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
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n/an/a 1.35n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human farnesyltransferase (FT)


J Med Chem 43: 3587-95 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZSV
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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n/an/a 1.40n/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))
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 1.40n/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))
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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n/an/a 1.5n/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
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50092366
PNG
(3-Benzyl-4-(2-dimethylamino-ethanesulfonyl)-1-(3H-...)
Show SMILES CN(C)CCS(=O)(=O)N1Cc2cc(ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C#N
Show InChI InChI=1S/C25H30N6O2S/c1-29(2)10-11-34(32,33)31-16-22-12-21(14-26)8-9-25(22)30(17-23-15-27-19-28-23)18-24(31)13-20-6-4-3-5-7-20/h3-9,12,15,19,24H,10-11,13,16-18H2,1-2H3,(H,27,28)/t24-/m1/s1
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n/an/a 1.53n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human farnesyltransferase (FT)


J Med Chem 43: 3587-95 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZSV
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50092363
PNG
(3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-(propane-1-s...)
Show SMILES CCCS(=O)(=O)N1Cc2cc(ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C#N
Show InChI InChI=1S/C24H27N5O2S/c1-2-10-32(30,31)29-15-21-11-20(13-25)8-9-24(21)28(16-22-14-26-18-27-22)17-23(29)12-19-6-4-3-5-7-19/h3-9,11,14,18,23H,2,10,12,15-17H2,1H3,(H,26,27)/t23-/m1/s1
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n/an/a 1.77n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human farnesyltransferase (FT)


J Med Chem 43: 3587-95 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZSV
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50092377
PNG
(4-Benzenesulfonyl-3-benzyl-1-(3H-imidazol-4-ylmeth...)
Show SMILES O=S(=O)(N1Cc2cc(ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C#N)c1ccccc1
Show InChI InChI=1S/C27H25N5O2S/c28-15-22-11-12-27-23(13-22)17-32(35(33,34)26-9-5-2-6-10-26)25(14-21-7-3-1-4-8-21)19-31(27)18-24-16-29-20-30-24/h1-13,16,20,25H,14,17-19H2,(H,29,30)/t25-/m1/s1
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n/an/a 1.77n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human farnesyltransferase (FT)


J Med Chem 43: 3587-95 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZSV
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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n/an/a 1.90n/an/an/an/an/an/a



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
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50092372
PNG
(3-Benzyl-7-cyano-1-(3H-imidazol-4-ylmethyl)-1,2,3,...)
Show SMILES CN(C)S(=O)(=O)N1Cc2cc(ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C#N
Show InChI InChI=1S/C23H26N6O2S/c1-27(2)32(30,31)29-14-20-10-19(12-24)8-9-23(20)28(15-21-13-25-17-26-21)16-22(29)11-18-6-4-3-5-7-18/h3-10,13,17,22H,11,14-16H2,1-2H3,(H,25,26)/t22-/m1/s1
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n/an/a 2.85n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human farnesyltransferase (FT)


J Med Chem 43: 3587-95 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZSV
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50092357
PNG
(3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfo...)
Show SMILES CS(=O)(=O)N1Cc2cc(ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C#N
Show InChI InChI=1S/C22H23N5O2S/c1-30(28,29)27-13-19-9-18(11-23)7-8-22(19)26(14-20-12-24-16-25-20)15-21(27)10-17-5-3-2-4-6-17/h2-9,12,16,21H,10,13-15H2,1H3,(H,24,25)/t21-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human farnesyltransferase (FT)


J Med Chem 43: 3587-95 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZSV
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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n/an/a 3.10n/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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50327390
PNG
(5-(6-(2-chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-...)
Show SMILES CC(C)Nc1ncc(s1)-c1cc(nc(n1)-c1ccccn1)-c1ccccc1Cl
Show InChI InChI=1S/C21H18ClN5S/c1-13(2)25-21-24-12-19(28-21)18-11-17(14-7-3-4-8-15(14)22)26-20(27-18)16-9-5-6-10-23-16/h3-13H,1-2H3,(H,24,25)
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MAPK p38alpha


Bioorg Med Chem Lett 22: 5995-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.002
BindingDB Entry DOI: 10.7270/Q2K075CJ
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50092375
PNG
(1-(3H-Imidazol-4-ylmethyl)-4-methanesulfonyl-7-phe...)
Show SMILES CS(=O)(=O)N1Cc2cc(ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1cccnc1)-c1ccccc1
Show InChI InChI=1S/C26H27N5O2S/c1-34(32,33)31-16-23-13-22(21-7-3-2-4-8-21)9-10-26(23)30(17-24-15-28-19-29-24)18-25(31)12-20-6-5-11-27-14-20/h2-11,13-15,19,25H,12,16-18H2,1H3,(H,28,29)/t25-/m1/s1
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n/an/a 5.95n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human farnesyltransferase (FT)


J Med Chem 43: 3587-95 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZSV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50384329
PNG
(CHEMBL2030864 | US9346795, 252)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2cccc(Cl)c2c1 |(-.35,-2.86,;.94,-3.7,;2.31,-3,;2.4,-1.46,;3.78,-.76,;5.2,-.17,;5.07,1.37,;6.24,2.37,;5.96,3.88,;3.58,1.72,;2.77,.41,;1.24,.4,;.46,1.73,;-1.08,1.72,;-1.84,.38,;-3.38,.36,;-4.16,1.69,;-5.7,1.67,;-6.48,2.99,;-5.73,4.34,;-4.19,4.35,;-3.43,5.69,;-3.41,3.02,;-1.05,-.96,;.48,-.94,;6.51,-.97,;7.86,-.24,;9.19,-1.04,;9.14,-2.59,;7.79,-3.32,;6.47,-2.51,;5.12,-3.24,;3.81,-2.43,;5.07,-4.78,;3.72,-5.51,;3.68,-7.04,;4.98,-7.85,;4.93,-9.38,;6.24,-10.2,;7.59,-9.48,;7.65,-7.93,;6.34,-7.13,;6.39,-5.58,;10.45,-3.39,;11.81,-2.66,;10.41,-4.93,;11.73,-5.75,;10.95,-7.08,;12.49,-7.08,;13.07,-4.99,;13.1,-3.45,;14.44,-2.69,;15.76,-3.47,;17.11,-2.71,;18.44,-3.49,;18.43,-5.05,;17.08,-5.81,;17.06,-7.35,;15.75,-5.02,;14.4,-5.78,)|
Show InChI InChI=1S/C47H40Cl2N4O6S/c1-2-3-14-44-45(43(29-54)50-53(44)35-17-19-36(20-18-35)59-37-12-7-11-34(48)26-37)39-22-16-32(25-41(39)47(56)52-24-23-30-8-4-5-9-33(30)28-52)46(55)51-60(57,58)38-21-15-31-10-6-13-42(49)40(31)27-38/h4-13,15-22,25-27,54H,2-3,14,23-24,28-29H2,1H3,(H,51,55)
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50186457
PNG
(1-(4-(5-(2-(4,6-dimethylpyridin-2-ylamino)thiazol-...)
Show SMILES COc1cc(C)c(Sc2cnc(Nc3cc(C)cc(C)n3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H29N5O3S2/c1-15-10-17(3)27-22(11-15)28-25-26-14-23(35-25)34-21-13-19(20(33-5)12-16(21)2)24(32)30-8-6-29(7-9-30)18(4)31/h10-14H,6-9H2,1-5H3,(H,26,27,28)
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384321
PNG
(CHEMBL2030856 | US9346795, 245)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(CCO)cc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(-.54,-26.2,;-1.85,-25.39,;-1.8,-23.85,;-3.11,-23.04,;-3.07,-21.5,;-2.91,-19.96,;-4.31,-19.34,;-4.63,-17.83,;-6.1,-17.35,;-5.34,-20.48,;-4.58,-21.81,;-5.3,-23.17,;-6.84,-23.22,;-7.57,-24.57,;-6.76,-25.88,;-7.48,-27.24,;-9.02,-27.29,;-9.75,-28.65,;-5.21,-25.83,;-4.49,-24.47,;-1.57,-19.19,;-1.57,-17.66,;-.23,-16.88,;1.11,-17.66,;1.1,-19.2,;-.24,-19.97,;-.25,-21.51,;-1.59,-22.27,;1.08,-22.28,;1.08,-23.82,;2.4,-24.59,;3.74,-23.83,;5.06,-24.61,;6.4,-23.86,;6.41,-22.32,;5.08,-21.53,;3.75,-22.29,;2.42,-21.51,;2.44,-16.9,;2.45,-15.36,;3.77,-17.67,;5.1,-16.9,;4.32,-15.58,;5.86,-15.57,;6.44,-17.68,;6.43,-19.22,;7.76,-20,;9.11,-19.23,;10.45,-19.99,;11.79,-19.21,;11.77,-17.65,;10.42,-16.9,;9.1,-17.68,;7.77,-16.91,)|
Show InChI InChI=1S/C43H42N4O6S/c1-2-3-12-40-41(39(28-49)44-47(40)35-17-13-29(14-18-35)22-24-48)37-20-16-33(26-38(37)43(51)46-23-21-31-9-5-7-11-34(31)27-46)42(50)45-54(52,53)36-19-15-30-8-4-6-10-32(30)25-36/h4-11,13-20,25-26,48-49H,2-3,12,21-24,27-28H2,1H3,(H,45,50)
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50186487
PNG
(CHEMBL209881 | N-(5-(4-methoxy-2-methyl-5-(morphol...)
Show SMILES CNCc1ccc([nH]1)C(=O)Nc1ncc(Sc2cc(C(=O)N3CCOCC3)c(OC)cc2C)s1
Show InChI InChI=1S/C23H27N5O4S2/c1-14-10-18(31-3)16(22(30)28-6-8-32-9-7-28)11-19(14)33-20-13-25-23(34-20)27-21(29)17-5-4-15(26-17)12-24-2/h4-5,10-11,13,24,26H,6-9,12H2,1-3H3,(H,25,27,29)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384322
PNG
(CHEMBL2030857)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(CCCO)cc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(23.77,-26.25,;22.46,-25.44,;22.51,-23.9,;21.2,-23.1,;21.24,-21.55,;21.4,-20.02,;20,-19.39,;19.68,-17.88,;18.21,-17.41,;18.97,-20.53,;19.73,-21.87,;19.01,-23.22,;17.47,-23.27,;16.74,-24.62,;17.55,-25.93,;16.83,-27.29,;15.29,-27.34,;14.57,-28.7,;13.03,-28.75,;19.1,-25.88,;19.82,-24.52,;22.74,-19.25,;22.74,-17.71,;24.08,-16.94,;25.42,-17.71,;25.41,-19.25,;24.07,-20.02,;24.06,-21.56,;22.72,-22.32,;25.39,-22.33,;25.39,-23.87,;26.71,-24.65,;28.05,-23.89,;29.37,-24.66,;30.71,-23.91,;30.72,-22.37,;29.39,-21.58,;28.06,-22.35,;26.73,-21.56,;26.75,-16.95,;26.76,-15.41,;28.08,-17.73,;29.41,-16.96,;28.63,-15.63,;30.17,-15.62,;30.75,-17.74,;30.74,-19.28,;32.07,-20.06,;33.42,-19.28,;34.76,-20.04,;36.1,-19.26,;36.08,-17.71,;34.73,-16.95,;33.41,-17.74,;32.08,-16.96,)|
Show InChI InChI=1S/C44H44N4O6S/c1-2-3-14-41-42(40(29-50)45-48(41)36-19-15-30(16-20-36)9-8-25-49)38-22-18-34(27-39(38)44(52)47-24-23-32-11-5-7-13-35(32)28-47)43(51)46-55(53,54)37-21-17-31-10-4-6-12-33(31)26-37/h4-7,10-13,15-22,26-27,49-50H,2-3,8-9,14,23-25,28-29H2,1H3,(H,46,51)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50186484
PNG
(1-(4-(5-(2-(4,6-dimethylpyridin-2-ylamino)thiazol-...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1cc(Sc2cnc(Nc3cc(C)cc(C)n3)s2)ccc1O
Show InChI InChI=1S/C23H25N5O3S2/c1-14-10-15(2)25-20(11-14)26-23-24-13-21(33-23)32-17-4-5-19(30)18(12-17)22(31)28-8-6-27(7-9-28)16(3)29/h4-5,10-13,30H,6-9H2,1-3H3,(H,24,25,26)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384325
PNG
(CHEMBL2030860)
Show SMILES CCCCc1c(c(CO)nn1-c1ccccc1)-c1ccc(cc1C(=O)N1Cc2ccccc2C[C@H]1CN)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |r,wU:34.39,(11.77,-38.55,;13.06,-39.38,;14.43,-38.69,;14.52,-37.15,;15.9,-36.45,;17.32,-35.86,;17.2,-34.32,;18.37,-33.32,;18.08,-31.81,;15.7,-33.96,;14.89,-35.28,;13.36,-35.29,;12.58,-33.96,;11.04,-33.97,;10.28,-35.31,;11.07,-36.64,;12.6,-36.63,;18.63,-36.66,;19.98,-35.92,;21.31,-36.73,;21.26,-38.28,;19.91,-39.01,;18.59,-38.2,;17.24,-38.93,;15.93,-38.12,;17.2,-40.47,;18.51,-41.27,;18.46,-42.82,;19.77,-43.62,;19.72,-45.16,;18.36,-45.89,;17.05,-45.07,;17.1,-43.54,;15.8,-42.73,;15.84,-41.2,;14.53,-40.39,;13.18,-41.12,;22.57,-39.08,;23.93,-38.35,;22.53,-40.62,;23.84,-41.42,;24.63,-40.1,;25.38,-41.45,;23.8,-42.97,;22.44,-43.7,;22.39,-45.24,;23.72,-46.05,;23.7,-47.6,;25.02,-48.39,;26.38,-47.63,;26.39,-46.09,;25.07,-45.3,;25.11,-43.77,)|
Show InChI InChI=1S/C42H41N5O5S/c1-2-3-17-39-40(38(27-48)44-47(39)33-15-5-4-6-16-33)36-21-19-31(41(49)45-53(51,52)35-20-18-28-11-7-8-13-30(28)23-35)24-37(36)42(50)46-26-32-14-10-9-12-29(32)22-34(46)25-43/h4-16,18-21,23-24,34,48H,2-3,17,22,25-27,43H2,1H3,(H,45,49)/t34-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50384320
PNG
(CHEMBL2030855)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(cc1)-c1ccccc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(46.25,-7.57,;44.94,-6.76,;44.98,-5.22,;43.67,-4.42,;43.72,-2.87,;43.88,-1.34,;42.47,-.71,;42.15,.8,;40.69,1.27,;41.44,-1.85,;42.21,-3.19,;41.49,-4.54,;39.95,-4.59,;39.22,-5.94,;40.03,-7.25,;41.58,-7.2,;42.3,-5.84,;39.31,-8.61,;37.77,-8.66,;37.04,-10.02,;37.86,-11.32,;39.4,-11.27,;40.12,-9.91,;45.22,-.57,;45.22,.97,;46.56,1.74,;47.89,.97,;47.89,-.57,;46.54,-1.34,;46.54,-2.88,;45.2,-3.64,;47.87,-3.65,;47.86,-5.19,;49.19,-5.97,;50.52,-5.21,;51.84,-5.98,;53.18,-5.23,;53.2,-3.69,;51.87,-2.9,;50.54,-3.67,;49.21,-2.88,;49.23,1.73,;49.24,3.27,;50.56,.95,;51.89,1.72,;51.11,3.05,;52.65,3.06,;53.23,.94,;53.21,-.6,;54.55,-1.38,;55.9,-.6,;57.24,-1.36,;58.57,-.58,;58.56,.97,;57.21,1.73,;55.89,.94,;54.56,1.72,)|
Show InChI InChI=1S/C47H42N4O5S/c1-2-3-17-44-45(43(31-52)48-51(44)39-22-18-35(19-23-39)32-11-5-4-6-12-32)41-25-21-37(29-42(41)47(54)50-27-26-34-14-8-10-16-38(34)30-50)46(53)49-57(55,56)40-24-20-33-13-7-9-15-36(33)28-40/h4-16,18-25,28-29,52H,2-3,17,26-27,30-31H2,1H3,(H,49,53)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50186478
PNG
(1-(4-(5-(2-(6-bromopyridin-2-ylamino)thiazol-5-ylt...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1O
Show InChI InChI=1S/C21H20BrN5O3S2/c1-13(28)26-7-9-27(10-8-26)20(30)15-11-14(5-6-16(15)29)31-19-12-23-21(32-19)25-18-4-2-3-17(22)24-18/h2-6,11-12,29H,7-10H2,1H3,(H,23,24,25)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50092371
PNG
(3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfo...)
Show SMILES CS(=O)(=O)N1Cc2cc(ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1)-c1cccnc1
Show InChI InChI=1S/C26H27N5O2S/c1-34(32,33)31-16-23-13-21(22-8-5-11-27-14-22)9-10-26(23)30(17-24-15-28-19-29-24)18-25(31)12-20-6-3-2-4-7-20/h2-11,13-15,19,25H,12,16-18H2,1H3,(H,28,29)
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n/an/a 7.90n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human farnesyltransferase (FT)


J Med Chem 43: 3587-95 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZSV
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50390795
PNG
(CHEMBL2070619)
Show SMILES COc1cc(Cl)c(c(Cl)c1)-c1cc(nc(n1)-c1cnccn1)-c1cnc(NC(C)=O)s1
Show InChI InChI=1S/C20H14Cl2N6O2S/c1-10(29)26-20-25-9-17(31-20)14-7-15(18-12(21)5-11(30-2)6-13(18)22)28-19(27-14)16-8-23-3-4-24-16/h3-9H,1-2H3,(H,25,26,29)
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LIMK2


Bioorg Med Chem Lett 22: 5995-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.002
BindingDB Entry DOI: 10.7270/Q2K075CJ
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384324
PNG
(CHEMBL2030859 | US9346795, 260)
Show SMILES CCCCc1c(c(CO)nn1-c1ccccc1)-c1ccc(cc1C(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |r,wU:34.39,(-8.12,-38.1,;-6.89,-39.03,;-5.47,-38.44,;-5.28,-36.91,;-3.85,-36.31,;-2.39,-35.82,;-2.4,-34.28,;-1.16,-33.36,;-1.34,-31.83,;-3.87,-33.82,;-4.77,-35.07,;-6.3,-34.97,;-6.98,-33.59,;-8.52,-33.49,;-9.37,-34.77,;-8.68,-36.16,;-7.15,-36.25,;-1.14,-36.72,;.21,-35.98,;1.54,-36.79,;1.49,-38.33,;.14,-39.06,;-1.18,-38.25,;-2.53,-38.98,;-3.84,-38.18,;-2.57,-40.52,;-1.26,-41.33,;-1.31,-42.87,;0,-43.68,;-.05,-45.22,;-1.41,-45.94,;-2.72,-45.13,;-2.67,-43.6,;-3.97,-42.79,;-3.93,-41.25,;-5.24,-40.45,;-6.59,-41.18,;2.8,-39.14,;4.16,-38.41,;2.76,-40.68,;4.07,-41.48,;4.86,-40.16,;5.61,-41.5,;4.03,-43.02,;2.67,-43.75,;2.62,-45.29,;3.95,-46.11,;3.93,-47.65,;5.25,-48.45,;6.61,-47.69,;6.63,-46.14,;5.3,-45.36,;5.34,-43.82,)|
Show InChI InChI=1S/C42H40N4O6S/c1-2-3-17-39-40(38(27-48)43-46(39)33-15-5-4-6-16-33)36-21-19-31(41(49)44-53(51,52)35-20-18-28-11-7-8-13-30(28)23-35)24-37(36)42(50)45-25-32-14-10-9-12-29(32)22-34(45)26-47/h4-16,18-21,23-24,34,47-48H,2-3,17,22,25-27H2,1H3,(H,44,49)/t34-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50384318
PNG
(CHEMBL2030853 | US9346795, 243)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(-1.41,-6.84,;-2.72,-6.03,;-2.67,-4.49,;-3.99,-3.68,;-3.94,-2.14,;-3.78,-.6,;-5.18,.02,;-5.5,1.53,;-6.97,2,;-6.22,-1.12,;-5.45,-2.46,;-6.17,-3.81,;-7.71,-3.86,;-8.44,-5.21,;-7.63,-6.52,;-8.35,-7.88,;-7.53,-9.19,;-8.27,-10.54,;-7.45,-11.85,;-5.91,-11.8,;-5.19,-10.43,;-3.65,-10.37,;-6,-9.13,;-6.08,-6.47,;-5.36,-5.11,;-2.44,.16,;-2.44,1.7,;-1.1,2.48,;.23,1.7,;.23,.16,;-1.11,-.61,;-1.12,-2.15,;-2.46,-2.91,;.21,-2.92,;.21,-4.46,;1.53,-5.23,;2.86,-4.47,;4.18,-5.25,;5.53,-4.5,;5.54,-2.96,;4.21,-2.17,;2.88,-2.93,;1.55,-2.15,;1.57,2.46,;1.58,4,;2.9,1.69,;4.23,2.45,;3.45,3.78,;4.99,3.79,;5.57,1.67,;5.56,.13,;6.89,-.65,;8.24,.13,;9.58,-.63,;10.92,.15,;10.9,1.71,;9.55,2.46,;8.23,1.68,;6.9,2.45,)|
Show InChI InChI=1S/C47H41ClN4O6S/c1-2-3-15-44-45(43(30-53)49-52(44)37-18-20-38(21-19-37)58-39-14-8-13-36(48)28-39)41-23-17-34(27-42(41)47(55)51-25-24-32-10-5-7-12-35(32)29-51)46(54)50-59(56,57)40-22-16-31-9-4-6-11-33(31)26-40/h4-14,16-23,26-28,53H,2-3,15,24-25,29-30H2,1H3,(H,50,54)
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50092361
PNG
(4-Acetyl-3-benzyl-1-(3H-imidazol-4-ylmethyl)-2,3,4...)
Show SMILES CC(=O)N1Cc2cc(ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C#N
Show InChI InChI=1S/C23H23N5O/c1-17(29)28-13-20-9-19(11-24)7-8-23(20)27(14-21-12-25-16-26-21)15-22(28)10-18-5-3-2-4-6-18/h2-9,12,16,22H,10,13-15H2,1H3,(H,25,26)/t22-/m1/s1
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n/an/a 8.75n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human farnesyltransferase (FT)


J Med Chem 43: 3587-95 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZSV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50186459
PNG
(CHEMBL211842 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)C3CC3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C22H26N4O4S2/c1-13-10-17(30-3)16(21(29)26-8-6-25(7-9-26)14(2)27)11-18(13)31-19-12-23-22(32-19)24-20(28)15-4-5-15/h10-12,15H,4-9H2,1-3H3,(H,23,24,28)
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n/an/a 9n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384340
PNG
(CHEMBL2031009 | US9346795, 328)
Show SMILES CCCN(CCC)c1ncc(Cl)c(n1)-c1ccc(cc1C(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)NS(=O)(=O)c1ccc2cccc(Cl)c2c1 |r|
Show InChI InChI=1S/C38H37Cl2N5O5S/c1-3-16-44(17-4-2)38-41-21-34(40)35(42-38)30-15-13-26(19-32(30)37(48)45-22-27-9-6-5-8-25(27)18-28(45)23-46)36(47)43-51(49,50)29-14-12-24-10-7-11-33(39)31(24)20-29/h5-15,19-21,28,46H,3-4,16-18,22-23H2,1-2H3,(H,43,47)/t28-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50384340
PNG
(CHEMBL2031009 | US9346795, 328)
Show SMILES CCCN(CCC)c1ncc(Cl)c(n1)-c1ccc(cc1C(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)NS(=O)(=O)c1ccc2cccc(Cl)c2c1 |r|
Show InChI InChI=1S/C38H37Cl2N5O5S/c1-3-16-44(17-4-2)38-41-21-34(40)35(42-38)30-15-13-26(19-32(30)37(48)45-22-27-9-6-5-8-25(27)18-28(45)23-46)36(47)43-51(49,50)29-14-12-24-10-7-11-33(39)31(24)20-29/h5-15,19-21,28,46H,3-4,16-18,22-23H2,1-2H3,(H,43,47)/t28-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50092364
PNG
(3-Benzyl-7-bromo-1-(3H-imidazol-4-ylmethyl)-4-meth...)
Show SMILES CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
Show InChI InChI=1S/C21H23BrN4O2S/c1-29(27,28)26-12-17-10-18(22)7-8-21(17)25(13-19-11-23-15-24-19)14-20(26)9-16-5-3-2-4-6-16/h2-8,10-11,15,20H,9,12-14H2,1H3,(H,23,24)/t20-/m1/s1
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n/an/a 10.7n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human farnesyltransferase (FT)


J Med Chem 43: 3587-95 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZSV
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384312
PNG
(CHEMBL2030847)
Show SMILES CCCCc1c(c(CO)nn1-c1ccccc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(-.21,-22.28,;-1.52,-21.47,;-1.48,-19.93,;-2.79,-19.12,;-2.74,-17.58,;-2.58,-16.04,;-3.99,-15.42,;-4.31,-13.91,;-5.77,-13.43,;-5.02,-16.56,;-4.25,-17.89,;-4.97,-19.25,;-6.52,-19.3,;-7.24,-20.65,;-6.43,-21.96,;-4.88,-21.91,;-4.16,-20.55,;-1.24,-15.27,;-1.24,-13.74,;.1,-12.96,;1.43,-13.74,;1.43,-15.28,;.08,-16.05,;.08,-17.59,;-1.26,-18.35,;1.41,-18.36,;1.4,-19.9,;2.73,-20.67,;4.06,-19.91,;5.38,-20.69,;6.72,-19.94,;6.74,-18.4,;5.41,-17.61,;4.08,-18.37,;2.75,-17.59,;2.77,-12.98,;2.78,-11.44,;4.1,-13.75,;5.43,-12.98,;4.65,-11.66,;6.19,-11.65,;6.77,-13.76,;6.75,-15.3,;8.09,-16.08,;9.44,-15.31,;10.78,-16.07,;12.11,-15.29,;12.1,-13.73,;10.75,-12.98,;9.43,-13.76,;8.1,-12.99,)|
Show InChI InChI=1S/C41H38N4O5S/c1-2-3-17-38-39(37(27-46)42-45(38)33-15-5-4-6-16-33)35-21-19-31(25-36(35)41(48)44-23-22-29-12-8-10-14-32(29)26-44)40(47)43-51(49,50)34-20-18-28-11-7-9-13-30(28)24-34/h4-16,18-21,24-25,46H,2-3,17,22-23,26-27H2,1H3,(H,43,47)
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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50384324
PNG
(CHEMBL2030859 | US9346795, 260)
Show SMILES CCCCc1c(c(CO)nn1-c1ccccc1)-c1ccc(cc1C(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |r,wU:34.39,(-8.12,-38.1,;-6.89,-39.03,;-5.47,-38.44,;-5.28,-36.91,;-3.85,-36.31,;-2.39,-35.82,;-2.4,-34.28,;-1.16,-33.36,;-1.34,-31.83,;-3.87,-33.82,;-4.77,-35.07,;-6.3,-34.97,;-6.98,-33.59,;-8.52,-33.49,;-9.37,-34.77,;-8.68,-36.16,;-7.15,-36.25,;-1.14,-36.72,;.21,-35.98,;1.54,-36.79,;1.49,-38.33,;.14,-39.06,;-1.18,-38.25,;-2.53,-38.98,;-3.84,-38.18,;-2.57,-40.52,;-1.26,-41.33,;-1.31,-42.87,;0,-43.68,;-.05,-45.22,;-1.41,-45.94,;-2.72,-45.13,;-2.67,-43.6,;-3.97,-42.79,;-3.93,-41.25,;-5.24,-40.45,;-6.59,-41.18,;2.8,-39.14,;4.16,-38.41,;2.76,-40.68,;4.07,-41.48,;4.86,-40.16,;5.61,-41.5,;4.03,-43.02,;2.67,-43.75,;2.62,-45.29,;3.95,-46.11,;3.93,-47.65,;5.25,-48.45,;6.61,-47.69,;6.63,-46.14,;5.3,-45.36,;5.34,-43.82,)|
Show InChI InChI=1S/C42H40N4O6S/c1-2-3-17-39-40(38(27-48)43-46(39)33-15-5-4-6-16-33)36-21-19-31(41(49)44-53(51,52)35-20-18-28-11-7-8-13-30(28)23-35)24-37(36)42(50)45-25-32-14-10-9-12-29(32)22-34(45)26-47/h4-16,18-21,23-24,34,47-48H,2-3,17,22,25-27H2,1H3,(H,44,49)/t34-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50390794
PNG
(CHEMBL2070618)
Show SMILES CNC(=O)Nc1ncc(s1)-c1cc(nc(n1)-c1cnccn1)-c1c(Cl)cc(OC)cc1Cl
Show InChI InChI=1S/C20H15Cl2N7O2S/c1-23-19(30)29-20-26-9-16(32-20)13-7-14(17-11(21)5-10(31-2)6-12(17)22)28-18(27-13)15-8-24-3-4-25-15/h3-9H,1-2H3,(H2,23,26,29,30)
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LIMK2


Bioorg Med Chem Lett 22: 5995-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.002
BindingDB Entry DOI: 10.7270/Q2K075CJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50186456
PNG
(CHEMBL211355 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES CN(C)c1ccc(cc1)C(=O)Nc1ncc(Sc2cc(C(=O)N3CCN(CC3)C(C)=O)c(O)cc2C)s1
Show InChI InChI=1S/C26H29N5O4S2/c1-16-13-21(33)20(25(35)31-11-9-30(10-12-31)17(2)32)14-22(16)36-23-15-27-26(37-23)28-24(34)18-5-7-19(8-6-18)29(3)4/h5-8,13-15,33H,9-12H2,1-4H3,(H,27,28,34)
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384326
PNG
(CHEMBL2030861)
Show SMILES CCCCc1c(c(CO)nn1-c1ccccc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)CC[Si](C)(C)C |(33.41,-39.78,;34.7,-40.62,;36.07,-39.92,;36.15,-38.39,;37.53,-37.68,;38.96,-37.09,;38.83,-35.56,;40,-34.56,;39.72,-33.04,;37.33,-35.2,;36.53,-36.51,;35,-36.53,;34.22,-35.2,;32.68,-35.21,;31.92,-36.55,;32.71,-37.88,;34.24,-37.86,;40.27,-37.9,;41.62,-37.16,;42.94,-37.97,;42.9,-39.51,;41.54,-40.24,;40.23,-39.43,;38.87,-40.17,;37.56,-39.36,;38.83,-41.71,;37.48,-42.44,;37.43,-43.97,;38.74,-44.78,;38.69,-46.31,;39.99,-47.13,;41.35,-46.4,;41.41,-44.86,;40.1,-44.05,;40.15,-42.51,;44.21,-40.32,;45.57,-39.59,;44.17,-41.86,;45.48,-42.66,;46.27,-41.34,;47.02,-42.69,;45.43,-44.21,;46.75,-45.01,;46.72,-46.55,;48.03,-47.35,;45.37,-47.29,;46.7,-48.08,)|
Show InChI InChI=1S/C36H44N4O5SSi/c1-5-6-16-33-34(32(25-41)37-40(33)29-14-8-7-9-15-29)30-18-17-27(35(42)38-46(44,45)21-22-47(2,3)4)23-31(30)36(43)39-20-19-26-12-10-11-13-28(26)24-39/h7-15,17-18,23,41H,5-6,16,19-22,24-25H2,1-4H3,(H,38,42)
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384320
PNG
(CHEMBL2030855)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(cc1)-c1ccccc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(46.25,-7.57,;44.94,-6.76,;44.98,-5.22,;43.67,-4.42,;43.72,-2.87,;43.88,-1.34,;42.47,-.71,;42.15,.8,;40.69,1.27,;41.44,-1.85,;42.21,-3.19,;41.49,-4.54,;39.95,-4.59,;39.22,-5.94,;40.03,-7.25,;41.58,-7.2,;42.3,-5.84,;39.31,-8.61,;37.77,-8.66,;37.04,-10.02,;37.86,-11.32,;39.4,-11.27,;40.12,-9.91,;45.22,-.57,;45.22,.97,;46.56,1.74,;47.89,.97,;47.89,-.57,;46.54,-1.34,;46.54,-2.88,;45.2,-3.64,;47.87,-3.65,;47.86,-5.19,;49.19,-5.97,;50.52,-5.21,;51.84,-5.98,;53.18,-5.23,;53.2,-3.69,;51.87,-2.9,;50.54,-3.67,;49.21,-2.88,;49.23,1.73,;49.24,3.27,;50.56,.95,;51.89,1.72,;51.11,3.05,;52.65,3.06,;53.23,.94,;53.21,-.6,;54.55,-1.38,;55.9,-.6,;57.24,-1.36,;58.57,-.58,;58.56,.97,;57.21,1.73,;55.89,.94,;54.56,1.72,)|
Show InChI InChI=1S/C47H42N4O5S/c1-2-3-17-44-45(43(31-52)48-51(44)39-22-18-35(19-23-39)32-11-5-4-6-12-32)41-25-21-37(29-42(41)47(54)50-27-26-34-14-8-10-16-38(34)30-50)46(53)49-57(55,56)40-24-20-33-13-7-9-15-36(33)28-40/h4-16,18-25,28-29,52H,2-3,17,26-27,30-31H2,1H3,(H,49,53)
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384339
PNG
(CHEMBL2031008 | US9346795, 329)
Show SMILES CCCN(CCC)c1ncc(Cl)c(n1)-c1ccc(cc1C(=O)N1Cc2ccccc2C[C@H]1CN)C(=O)NS(=O)(=O)c1ccc2cccc(Cl)c2c1 |r|
Show InChI InChI=1S/C38H38Cl2N6O4S/c1-3-16-45(17-4-2)38-42-22-34(40)35(43-38)30-15-13-26(19-32(30)37(48)46-23-27-9-6-5-8-25(27)18-28(46)21-41)36(47)44-51(49,50)29-14-12-24-10-7-11-33(39)31(24)20-29/h5-15,19-20,22,28H,3-4,16-18,21,23,41H2,1-2H3,(H,44,47)/t28-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50384322
PNG
(CHEMBL2030857)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(CCCO)cc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(23.77,-26.25,;22.46,-25.44,;22.51,-23.9,;21.2,-23.1,;21.24,-21.55,;21.4,-20.02,;20,-19.39,;19.68,-17.88,;18.21,-17.41,;18.97,-20.53,;19.73,-21.87,;19.01,-23.22,;17.47,-23.27,;16.74,-24.62,;17.55,-25.93,;16.83,-27.29,;15.29,-27.34,;14.57,-28.7,;13.03,-28.75,;19.1,-25.88,;19.82,-24.52,;22.74,-19.25,;22.74,-17.71,;24.08,-16.94,;25.42,-17.71,;25.41,-19.25,;24.07,-20.02,;24.06,-21.56,;22.72,-22.32,;25.39,-22.33,;25.39,-23.87,;26.71,-24.65,;28.05,-23.89,;29.37,-24.66,;30.71,-23.91,;30.72,-22.37,;29.39,-21.58,;28.06,-22.35,;26.73,-21.56,;26.75,-16.95,;26.76,-15.41,;28.08,-17.73,;29.41,-16.96,;28.63,-15.63,;30.17,-15.62,;30.75,-17.74,;30.74,-19.28,;32.07,-20.06,;33.42,-19.28,;34.76,-20.04,;36.1,-19.26,;36.08,-17.71,;34.73,-16.95,;33.41,-17.74,;32.08,-16.96,)|
Show InChI InChI=1S/C44H44N4O6S/c1-2-3-14-41-42(40(29-50)45-48(41)36-19-15-30(16-20-36)9-8-25-49)38-22-18-34(27-39(38)44(52)47-24-23-32-11-5-7-13-35(32)28-47)43(51)46-55(53,54)37-21-17-31-10-4-6-12-33(31)26-37/h4-7,10-13,15-22,26-27,49-50H,2-3,8-9,14,23-25,28-29H2,1H3,(H,46,51)
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50186461
PNG
(CHEMBL209163 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc[nH]3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C23H25N5O4S2/c1-14-11-18(32-3)16(22(31)28-9-7-27(8-10-28)15(2)29)12-19(14)33-20-13-25-23(34-20)26-21(30)17-5-4-6-24-17/h4-6,11-13,24H,7-10H2,1-3H3,(H,25,26,30)
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50384339
PNG
(CHEMBL2031008 | US9346795, 329)
Show SMILES CCCN(CCC)c1ncc(Cl)c(n1)-c1ccc(cc1C(=O)N1Cc2ccccc2C[C@H]1CN)C(=O)NS(=O)(=O)c1ccc2cccc(Cl)c2c1 |r|
Show InChI InChI=1S/C38H38Cl2N6O4S/c1-3-16-45(17-4-2)38-42-22-34(40)35(43-38)30-15-13-26(19-32(30)37(48)46-23-27-9-6-5-8-25(27)18-28(46)21-41)36(47)44-51(49,50)29-14-12-24-10-7-11-33(39)31(24)20-29/h5-15,19-20,22,28H,3-4,16-18,21,23,41H2,1-2H3,(H,44,47)/t28-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50186474
PNG
(1-(5-(2-(6-bromopyridin-2-ylamino)thiazol-5-ylthio...)
Show SMILES OC(=O)C1CCN(CC1)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1O
Show InChI InChI=1S/C21H19BrN4O4S2/c22-16-2-1-3-17(24-16)25-21-23-11-18(32-21)31-13-4-5-15(27)14(10-13)19(28)26-8-6-12(7-9-26)20(29)30/h1-5,10-12,27H,6-9H2,(H,29,30)(H,23,24,25)
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384323
PNG
(CHEMBL2030858)
Show SMILES CCCCc1c(c(CO)nn1-c1cccc(CO)c1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(48.56,-26.2,;47.25,-25.39,;47.3,-23.85,;45.99,-23.04,;46.03,-21.5,;46.2,-19.96,;44.79,-19.34,;44.47,-17.83,;43,-17.35,;43.76,-20.48,;44.52,-21.82,;43.8,-23.17,;42.26,-23.22,;41.53,-24.57,;42.34,-25.88,;43.89,-25.83,;44.71,-27.13,;43.99,-28.49,;44.61,-24.47,;47.53,-19.2,;47.53,-17.66,;48.87,-16.88,;50.21,-17.66,;50.2,-19.2,;48.86,-19.97,;48.85,-21.51,;47.52,-22.27,;50.18,-22.28,;50.18,-23.82,;51.5,-24.59,;52.84,-23.83,;54.16,-24.61,;55.5,-23.86,;55.51,-22.32,;54.19,-21.53,;52.85,-22.29,;51.52,-21.51,;51.54,-16.9,;51.55,-15.36,;52.87,-17.67,;54.21,-16.91,;53.43,-15.58,;54.97,-15.57,;55.54,-17.69,;55.53,-19.23,;56.86,-20.01,;58.21,-19.23,;59.56,-19.99,;60.89,-19.21,;60.87,-17.65,;59.53,-16.9,;58.2,-17.68,;56.87,-16.91,)|
Show InChI InChI=1S/C42H40N4O6S/c1-2-3-15-39-40(38(27-48)43-46(39)34-14-8-9-28(22-34)26-47)36-19-17-32(24-37(36)42(50)45-21-20-30-11-5-7-13-33(30)25-45)41(49)44-53(51,52)35-18-16-29-10-4-6-12-31(29)23-35/h4-14,16-19,22-24,47-48H,2-3,15,20-21,25-27H2,1H3,(H,44,49)
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384329
PNG
(CHEMBL2030864 | US9346795, 252)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2cccc(Cl)c2c1 |(-.35,-2.86,;.94,-3.7,;2.31,-3,;2.4,-1.46,;3.78,-.76,;5.2,-.17,;5.07,1.37,;6.24,2.37,;5.96,3.88,;3.58,1.72,;2.77,.41,;1.24,.4,;.46,1.73,;-1.08,1.72,;-1.84,.38,;-3.38,.36,;-4.16,1.69,;-5.7,1.67,;-6.48,2.99,;-5.73,4.34,;-4.19,4.35,;-3.43,5.69,;-3.41,3.02,;-1.05,-.96,;.48,-.94,;6.51,-.97,;7.86,-.24,;9.19,-1.04,;9.14,-2.59,;7.79,-3.32,;6.47,-2.51,;5.12,-3.24,;3.81,-2.43,;5.07,-4.78,;3.72,-5.51,;3.68,-7.04,;4.98,-7.85,;4.93,-9.38,;6.24,-10.2,;7.59,-9.48,;7.65,-7.93,;6.34,-7.13,;6.39,-5.58,;10.45,-3.39,;11.81,-2.66,;10.41,-4.93,;11.73,-5.75,;10.95,-7.08,;12.49,-7.08,;13.07,-4.99,;13.1,-3.45,;14.44,-2.69,;15.76,-3.47,;17.11,-2.71,;18.44,-3.49,;18.43,-5.05,;17.08,-5.81,;17.06,-7.35,;15.75,-5.02,;14.4,-5.78,)|
Show InChI InChI=1S/C47H40Cl2N4O6S/c1-2-3-14-44-45(43(29-54)50-53(44)35-17-19-36(20-18-35)59-37-12-7-11-34(48)26-37)39-22-16-32(25-41(39)47(56)52-24-23-30-8-4-5-9-33(30)28-52)46(55)51-60(57,58)38-21-15-31-10-6-13-42(49)40(31)27-38/h4-13,15-22,25-27,54H,2-3,14,23-24,28-29H2,1H3,(H,51,55)
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50390779
PNG
(CHEMBL2070497)
Show SMILES CCCNc1ncc(s1)-c1cc(nc(n1)-c1cnccn1)-c1c(Cl)cc(OC)cc1Cl
Show InChI InChI=1S/C21H18Cl2N6OS/c1-3-4-26-21-27-11-18(31-21)15-9-16(19-13(22)7-12(30-2)8-14(19)23)29-20(28-15)17-10-24-5-6-25-17/h5-11H,3-4H2,1-2H3,(H,26,27)
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LIMK2


Bioorg Med Chem Lett 22: 5995-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.002
BindingDB Entry DOI: 10.7270/Q2K075CJ
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50390790
PNG
(CHEMBL2070614)
Show SMILES CNC(=O)Nc1ncc(s1)-c1cc(nc(n1)-c1cnccn1)-c1c(C)cc(OC)cc1C
Show InChI InChI=1S/C22H21N7O2S/c1-12-7-14(31-4)8-13(2)19(12)16-9-15(18-11-26-22(32-18)29-21(30)23-3)27-20(28-16)17-10-24-5-6-25-17/h5-11H,1-4H3,(H2,23,26,29,30)
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LIMK2


Bioorg Med Chem Lett 22: 5995-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.002
BindingDB Entry DOI: 10.7270/Q2K075CJ
More data for this
Ligand-Target Pair
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