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Compile Data Set for Download or QSAR

Found 33 hits with Last Name = 'kwiatkowski' and Initial = 'np'   
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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21 -43.4n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM22450
PNG
(N-hydroxy-N -(4-{(2R,4S,6R)-4-phenyl-6-[(pyridin-4...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2ccncc2)C[C@H](O1)c1ccccc1 |r|
Show InChI InChI=1S/C30H35N3O5S/c34-28(10-6-1-2-7-11-29(35)33-36)32-24-14-12-23(13-15-24)30-37-25(21-39-26-16-18-31-19-17-26)20-27(38-30)22-8-4-3-5-9-22/h3-5,8-9,12-19,25,27,30,36H,1-2,6-7,10-11,20-21H2,(H,32,34)(H,33,35)/t25-,27+,30+/m1/s1
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28 -42.7n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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48 -41.4n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM22450
PNG
(N-hydroxy-N -(4-{(2R,4S,6R)-4-phenyl-6-[(pyridin-4...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2ccncc2)C[C@H](O1)c1ccccc1 |r|
Show InChI InChI=1S/C30H35N3O5S/c34-28(10-6-1-2-7-11-29(35)33-36)32-24-14-12-23(13-15-24)30-37-25(21-39-26-16-18-31-19-17-26)20-27(38-30)22-8-4-3-5-9-22/h3-5,8-9,12-19,25,27,30,36H,1-2,6-7,10-11,20-21H2,(H,32,34)(H,33,35)/t25-,27+,30+/m1/s1
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88 -39.9n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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142 -38.7n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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995 -33.9n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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2.00E+3 -32.2n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8


(Homo sapiens (Human))
BDBM22450
PNG
(N-hydroxy-N -(4-{(2R,4S,6R)-4-phenyl-6-[(pyridin-4...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2ccncc2)C[C@H](O1)c1ccccc1 |r|
Show InChI InChI=1S/C30H35N3O5S/c34-28(10-6-1-2-7-11-29(35)33-36)32-24-14-12-23(13-15-24)30-37-25(21-39-26-16-18-31-19-17-26)20-27(38-30)22-8-4-3-5-9-22/h3-5,8-9,12-19,25,27,30,36H,1-2,6-7,10-11,20-21H2,(H,32,34)(H,33,35)/t25-,27+,30+/m1/s1
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6.10E+3 -29.5n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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6.30E+3 -29.4n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM36486
PNG
(9-Cyclopentyl-2-(2-ethoxy-4-(4-hydroxypiperidin-1-...)
Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)
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n/an/a 145n/an/an/an/an/a25



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
Kinase reactions were carried out at room temperature with the following components: 1 kinase reaction buffer, 5 μg/mL (40 nM) Mps1 kinase, 200...


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM209400
PNG
(US9266890, I-9)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(C)(O)CC1
Show InChI InChI=1S/C26H36N6O3/c1-26(34)11-14-31(15-12-26)19-8-9-20(22(16-19)35-3)28-25-27-17-21-24(29-25)32(18-6-4-5-7-18)13-10-23(33)30(21)2/h8-9,16-18,34H,4-7,10-15H2,1-3H3,(H,27,28,29)
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n/an/a 254n/an/an/an/an/a25



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
Kinase reactions were carried out at room temperature with the following components: 1 kinase reaction buffer, 5 μg/mL (40 nM) Mps1 kinase, 200...


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM209397
PNG
(US9266890, I-6)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28)
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n/an/a 342n/an/an/an/an/a25



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
Kinase reactions were carried out at room temperature with the following components: 1 kinase reaction buffer, 5 μg/mL (40 nM) Mps1 kinase, 200...


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM209401
PNG
(US9266890, I-11)
Show SMILES CC(C)Oc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C27H38N6O3/c1-18(2)36-24-16-20(32-13-10-21(34)11-14-32)8-9-22(24)29-27-28-17-23-26(30-27)33(19-6-4-5-7-19)15-12-25(35)31(23)3/h8-9,16-19,21,34H,4-7,10-15H2,1-3H3,(H,28,29,30)
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n/an/a 605n/an/an/an/an/a25



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
Kinase reactions were carried out at room temperature with the following components: 1 kinase reaction buffer, 5 μg/mL (40 nM) Mps1 kinase, 200...


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM209393
PNG
(US9266890, I-1)
Show SMILES CN1c2cnc(Nc3ccc(cn3)N3CCC(O)CC3)nc2N(CCC1=O)C1CCCC1
Show InChI InChI=1S/C23H31N7O2/c1-28-19-15-25-23(27-22(19)30(13-10-21(28)32)16-4-2-3-5-16)26-20-7-6-17(14-24-20)29-11-8-18(31)9-12-29/h6-7,14-16,18,31H,2-5,8-13H2,1H3,(H,24,25,26,27)
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n/an/a 891n/an/an/an/an/a25



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
Kinase reactions were carried out at room temperature with the following components: 1 kinase reaction buffer, 5 μg/mL (40 nM) Mps1 kinase, 200...


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM209403
PNG
(US9266890, I-13)
Show SMILES CCOc1cc(ccc1Nc1ncc2N(CC)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C27H38N6O3/c1-3-32-23-18-28-27(30-26(23)33(16-13-25(32)35)19-7-5-6-8-19)29-22-10-9-20(17-24(22)36-4-2)31-14-11-21(34)12-15-31/h9-10,17-19,21,34H,3-8,11-16H2,1-2H3,(H,28,29,30)
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n/an/a 1.01E+3n/an/an/an/an/a25



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
Kinase reactions were carried out at room temperature with the following components: 1 kinase reaction buffer, 5 μg/mL (40 nM) Mps1 kinase, 200...


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM209404
PNG
(US9266890, I-14)
Show SMILES CCN1c2cnc(Nc3ccc(cc3OC(C)C)N3CCC(O)CC3)nc2N(CCC1=O)C1CCCC1
Show InChI InChI=1S/C28H40N6O3/c1-4-33-24-18-29-28(31-27(24)34(16-13-26(33)36)20-7-5-6-8-20)30-23-10-9-21(17-25(23)37-19(2)3)32-14-11-22(35)12-15-32/h9-10,17-20,22,35H,4-8,11-16H2,1-3H3,(H,29,30,31)
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n/an/a 1.09E+3n/an/an/an/an/a25



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
Kinase reactions were carried out at room temperature with the following components: 1 kinase reaction buffer, 5 μg/mL (40 nM) Mps1 kinase, 200...


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM209405
PNG
(US9266890, I-15)
Show SMILES CCN1c2cnc(Nc3ccc(cn3)N3CCC(O)CC3)nc2N(CCC1=O)C1CCCC1
Show InChI InChI=1S/C24H33N7O2/c1-2-30-20-16-26-24(28-23(20)31(14-11-22(30)33)17-5-3-4-6-17)27-21-8-7-18(15-25-21)29-12-9-19(32)10-13-29/h7-8,15-17,19,32H,2-6,9-14H2,1H3,(H,25,26,27,28)
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n/an/a 3.45E+3n/an/an/an/an/a25



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
Kinase reactions were carried out at room temperature with the following components: 1 kinase reaction buffer, 5 μg/mL (40 nM) Mps1 kinase, 200...


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM209393
PNG
(US9266890, I-1)
Show SMILES CN1c2cnc(Nc3ccc(cn3)N3CCC(O)CC3)nc2N(CCC1=O)C1CCCC1
Show InChI InChI=1S/C23H31N7O2/c1-28-19-15-25-23(27-22(19)30(13-10-21(28)32)16-4-2-3-5-16)26-20-7-6-17(14-24-20)29-11-8-18(31)9-12-29/h6-7,14-16,18,31H,2-5,8-13H2,1H3,(H,24,25,26,27)
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n/an/an/a 49n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Extracellular signal-regulated kinase 5 (ERK5)


(Homo sapiens (Human))
BDBM209448
PNG
(US9266890, IV-8)
Show SMILES CCN1c2cnc(Nc3ccc(cn3)N3CCC(O)CC3)nc2N(C)c2ccccc2C1=O
Show InChI InChI=1S/C24H27N7O2/c1-3-31-20-15-26-24(28-22(20)29(2)19-7-5-4-6-18(19)23(31)33)27-21-9-8-16(14-25-21)30-12-10-17(32)11-13-30/h4-9,14-15,17,32H,3,10-13H2,1-2H3,(H,25,26,27,28)
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n/an/an/a 50n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM209397
PNG
(US9266890, I-6)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28)
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n/an/an/a 19n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM209398
PNG
(US9266890, I-7)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N(C)CCO
Show InChI InChI=1S/C23H32N6O3/c1-27(12-13-30)17-8-9-18(20(14-17)32-3)25-23-24-15-19-22(26-23)29(16-6-4-5-7-16)11-10-21(31)28(19)2/h8-9,14-16,30H,4-7,10-13H2,1-3H3,(H,24,25,26)
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n/an/an/a 36n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM209399
PNG
(US9266890, I-8)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N(C)CCCO
Show InChI InChI=1S/C24H34N6O3/c1-28(12-6-14-31)18-9-10-19(21(15-18)33-3)26-24-25-16-20-23(27-24)30(17-7-4-5-8-17)13-11-22(32)29(20)2/h9-10,15-17,31H,4-8,11-14H2,1-3H3,(H,25,26,27)
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n/an/an/a 35n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM36486
PNG
(9-Cyclopentyl-2-(2-ethoxy-4-(4-hydroxypiperidin-1-...)
Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)
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n/an/an/a 47n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM209401
PNG
(US9266890, I-11)
Show SMILES CC(C)Oc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C27H38N6O3/c1-18(2)36-24-16-20(32-13-10-21(34)11-14-32)8-9-22(24)29-27-28-17-23-26(30-27)33(19-6-4-5-7-19)15-12-25(35)31(23)3/h8-9,16-19,21,34H,4-7,10-15H2,1-3H3,(H,28,29,30)
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n/an/an/a 200n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM209402
PNG
(US9266890, I-12)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C26H37N7O3/c1-30-22-18-27-26(29-25(22)33(10-9-24(30)35)19-5-3-4-6-19)28-21-8-7-20(17-23(21)36-2)32-13-11-31(12-14-32)15-16-34/h7-8,17-19,34H,3-6,9-16H2,1-2H3,(H,27,28,29)
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n/an/an/a 8n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM209414
PNG
(US9266890, I-24)
Show SMILES CN1c2cnc(Nc3ccc(cc3)C(N)=O)nc2N(C2CCCC2)[C@@H]2CCC[C@@H]2C1=O |r|
Show InChI InChI=1/C23H28N6O2/c1-28-19-13-25-23(26-15-11-9-14(10-12-15)20(24)30)27-21(19)29(16-5-2-3-6-16)18-8-4-7-17(18)22(28)31/h9-13,16-18H,2-8H2,1H3,(H2,24,30)(H,25,26,27)/t17-,18+/s2
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n/an/an/a 18n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Extracellular signal-regulated kinase 5 (ERK5)


(Homo sapiens (Human))
BDBM209410
PNG
(US9266890, I-20)
Show SMILES CN1c2cnc(Nc3ccc4ncccc4c3)nc2N(C2CCCC2)[C@@H]2CCC[C@@H]2C1=O |r|
Show InChI InChI=1/C25H28N6O/c1-30-22-15-27-25(28-17-11-12-20-16(14-17)6-5-13-26-20)29-23(22)31(18-7-2-3-8-18)21-10-4-9-19(21)24(30)32/h5-6,11-15,18-19,21H,2-4,7-10H2,1H3,(H,27,28,29)/t19-,21+/s2
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n/an/an/a 550n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Extracellular signal-regulated kinase 5 (ERK5)


(Homo sapiens (Human))
BDBM209414
PNG
(US9266890, I-24)
Show SMILES CN1c2cnc(Nc3ccc(cc3)C(N)=O)nc2N(C2CCCC2)[C@@H]2CCC[C@@H]2C1=O |r|
Show InChI InChI=1/C23H28N6O2/c1-28-19-13-25-23(26-15-11-9-14(10-12-15)20(24)30)27-21(19)29(16-5-2-3-6-16)18-8-4-7-17(18)22(28)31/h9-13,16-18H,2-8H2,1H3,(H2,24,30)(H,25,26,27)/t17-,18+/s2
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n/an/an/a 320n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Extracellular signal-regulated kinase 5 (ERK5)


(Homo sapiens (Human))
BDBM50337126
PNG
(2-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino...)
Show SMILES COc1cc(ccc1Nc1ncc2NC(=O)c3ccccc3N(C)c2n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27N7O2/c1-29-10-12-31(13-11-29)16-8-9-18(21(14-16)33-3)27-24-25-15-19-22(28-24)30(2)20-7-5-4-6-17(20)23(32)26-19/h4-9,14-15H,10-13H2,1-3H3,(H,26,32)(H,25,27,28)
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n/an/an/a 670n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Extracellular signal-regulated kinase 5 (ERK5)


(Homo sapiens (Human))
BDBM50337127
PNG
(2-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino...)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
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n/an/an/a 19n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Extracellular signal-regulated kinase 5 (ERK5)


(Homo sapiens (Human))
BDBM50337128
PNG
(2-((4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl)am...)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C25H28N6O3/c1-29-20-7-5-4-6-18(20)24(33)30(2)21-15-26-25(28-23(21)29)27-19-9-8-16(14-22(19)34-3)31-12-10-17(32)11-13-31/h4-9,14-15,17,32H,10-13H2,1-3H3,(H,26,27,28)
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n/an/an/a 57n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
Extracellular signal-regulated kinase 5 (ERK5)


(Homo sapiens (Human))
BDBM50337134
PNG
(2-((2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl)ami...)
Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
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n/an/an/a 80n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50435736
PNG
(CHEMBL2392552 | US9266890, I-3)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)C(=O)NC1CCN(C)CC1
Show InChI InChI=1S/C27H37N7O3/c1-32-13-10-19(11-14-32)29-26(36)18-8-9-21(23(16-18)37-3)30-27-28-17-22-25(31-27)34(20-6-4-5-7-20)15-12-24(35)33(22)2/h8-9,16-17,19-20H,4-7,10-15H2,1-3H3,(H,29,36)(H,28,30,31)
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n/an/an/a 0.570n/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.


US Patent US9266890 (2016)


BindingDB Entry DOI: 10.7270/Q27M06RB
More data for this
Ligand-Target Pair