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Compile Data Set for Download or QSAR

Found 44219 hits with Last Name = 'davis' and Initial = 'mi'   
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 Yes


(Homo sapiens (Human))		BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a 0.5n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by AD...

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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n/an/a 0.700n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50394785
PNG
(CHEMBL2163404)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCC(F)(F)C4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H29F2N9O2S/c1-17-13-22(34-33-17)31-24-21-3-2-10-38(21)35-26(32-24)41-20-6-4-19(5-7-20)30-23(39)15-36-11-8-18(14-36)25(40)37-12-9-27(28,29)16-37/h2-7,10,13,18H,8-9,11-12,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t18-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a<1n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM25118
PNG
((3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazino)-1,...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O
Show InChI InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
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n/an/a 1.40n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM185674
PNG
(4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)ca...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3-c3ccc4ncccc4c3)C(C)(C)C)c(F)c2)ccn1
Show InChI InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
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n/an/a 1.5n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50394779
PNG
(CHEMBL2163394)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC4CCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C28H33N9O2S/c1-18-15-24(34-33-18)31-26-23-7-4-13-37(23)35-28(32-26)40-22-10-8-21(9-11-22)29-25(38)17-36-14-12-19(16-36)27(39)30-20-5-2-3-6-20/h4,7-11,13,15,19-20H,2-3,5-6,12,14,16-17H2,1H3,(H,29,38)(H,30,39)(H2,31,32,33,34,35)/t19-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM185674
PNG
(4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)ca...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3-c3ccc4ncccc4c3)C(C)(C)C)c(F)c2)ccn1
Show InChI InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
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n/an/a 2.5n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by AD...

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM50392788
PNG
(CHEMBL457614)
Show SMILES CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)[nH]n1 |r|
Show InChI InChI=1S/C17H19ClFN7O/c1-9(2)27-15-6-14(25-26-15)23-16-12(18)8-21-17(24-16)22-10(3)13-5-4-11(19)7-20-13/h4-10H,1-3H3,(H3,21,22,23,24,25,26)/t10-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394779
PNG
(CHEMBL2163394)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC4CCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C28H33N9O2S/c1-18-15-24(34-33-18)31-26-23-7-4-13-37(23)35-28(32-26)40-22-10-8-21(9-11-22)29-25(38)17-36-14-12-19(16-36)27(39)30-20-5-2-3-6-20/h4,7-11,13,15,19-20H,2-3,5-6,12,14,16-17H2,1H3,(H,29,38)(H,30,39)(H2,31,32,33,34,35)/t19-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394785
PNG
(CHEMBL2163404)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCC(F)(F)C4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H29F2N9O2S/c1-17-13-22(34-33-17)31-24-21-3-2-10-38(21)35-26(32-24)41-20-6-4-19(5-7-20)30-23(39)15-36-11-8-18(14-36)25(40)37-12-9-27(28,29)16-37/h2-7,10,13,18H,8-9,11-12,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t18-/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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n/an/a 6.20n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by AD...

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394798
PNG
(CHEMBL2163408)
Show SMILES COCCO[C@@H]1CCN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C1 |r|
Show InChI InChI=1S/C25H30N8O3S/c1-17-14-22(30-29-17)27-24-21-4-3-10-33(21)31-25(28-24)37-20-7-5-18(6-8-20)26-23(34)16-32-11-9-19(15-32)36-13-12-35-2/h3-8,10,14,19H,9,11-13,15-16H2,1-2H3,(H,26,34)(H2,27,28,29,30,31)/t19-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394777
PNG
(CHEMBL2163387)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC(C)(C)C)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H33N9O2S/c1-17-14-22(33-32-17)29-24-21-6-5-12-36(21)34-26(30-24)39-20-9-7-19(8-10-20)28-23(37)16-35-13-11-18(15-35)25(38)31-27(2,3)4/h5-10,12,14,18H,11,13,15-16H2,1-4H3,(H,28,37)(H,31,38)(H2,29,30,32,33,34)/t18-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394786
PNG
(CHEMBL2163403)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394776
PNG
(CHEMBL2163388)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NCC(F)(F)F)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C25H26F3N9O2S/c1-15-11-20(34-33-15)31-22-19-3-2-9-37(19)35-24(32-22)40-18-6-4-17(5-7-18)30-21(38)13-36-10-8-16(12-36)23(39)29-14-25(26,27)28/h2-7,9,11,16H,8,10,12-14H2,1H3,(H,29,39)(H,30,38)(H2,31,32,33,34,35)/t16-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM14948
PNG
(4-Methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyrid...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H20F3N5O2/c1-15-8-9-16(22(34)32-18-6-3-5-17(14-18)25(26,27)28)13-21(15)35-23-19(7-4-11-30-23)20-10-12-31-24(29-2)33-20/h3-14H,1-2H3,(H,32,34)(H,29,31,33)
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n/an/a 8.70n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by AD...

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394794
PNG
(CHEMBL2163412)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OC(C)(C)C)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C26H32N8O2S/c1-17-14-22(31-30-17)28-24-21-6-5-12-34(21)32-25(29-24)37-20-9-7-18(8-10-20)27-23(35)16-33-13-11-19(15-33)36-26(2,3)4/h5-10,12,14,19H,11,13,15-16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)/t19-/m1/s1
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n/an/a 8.90n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394786
PNG
(CHEMBL2163403)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394778
PNG
(CHEMBL2163395)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC4CCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H31N9O2S/c1-17-14-23(33-32-17)30-25-22-6-3-12-36(22)34-27(31-25)39-21-9-7-20(8-10-21)28-24(37)16-35-13-11-18(15-35)26(38)29-19-4-2-5-19/h3,6-10,12,14,18-19H,2,4-5,11,13,15-16H2,1H3,(H,28,37)(H,29,38)(H2,30,31,32,33,34)/t18-/m1/s1
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n/an/a 9.30n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394784
PNG
(CHEMBL2163389)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C28H33N9O2S/c1-19-16-24(33-32-19)30-26-23-6-5-14-37(23)34-28(31-26)40-22-9-7-21(8-10-22)29-25(38)18-35-15-11-20(17-35)27(39)36-12-3-2-4-13-36/h5-10,14,16,20H,2-4,11-13,15,17-18H2,1H3,(H,29,38)(H2,30,31,32,33,34)/t20-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394789
PNG
(CHEMBL2163400)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)S(=O)C(C)(C)C)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C26H32N8O2S2/c1-17-14-22(31-30-17)28-24-21-6-5-12-34(21)32-25(29-24)37-19-9-7-18(8-10-19)27-23(35)16-33-13-11-20(15-33)38(36)26(2,3)4/h5-10,12,14,20H,11,13,15-16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)/t20-,38?/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM26105
PNG
(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...)
Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r|
Show InChI InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394799
PNG
(CHEMBL2163407)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OCCO)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C24H28N8O3S/c1-16-13-21(29-28-16)26-23-20-3-2-9-32(20)30-24(27-23)36-19-6-4-17(5-7-19)25-22(34)15-31-10-8-18(14-31)35-12-11-33/h2-7,9,13,18,33H,8,10-12,14-15H2,1H3,(H,25,34)(H2,26,27,28,29,30)/t18-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394783
PNG
(CHEMBL2163390)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCOCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H31N9O3S/c1-18-15-23(32-31-18)29-25-22-3-2-9-36(22)33-27(30-25)40-21-6-4-20(5-7-21)28-24(37)17-34-10-8-19(16-34)26(38)35-11-13-39-14-12-35/h2-7,9,15,19H,8,10-14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM26105
PNG
(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...)
Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r|
Show InChI InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by AD...

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM14948
PNG
(4-Methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyrid...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H20F3N5O2/c1-15-8-9-16(22(34)32-18-6-3-5-17(14-18)25(26,27)28)13-21(15)35-23-19(7-4-11-30-23)20-10-12-31-24(29-2)33-20/h3-14H,1-2H3,(H,32,34)(H,29,31,33)
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n/an/a 22n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394795
PNG
(CHEMBL2163411)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OCCCN4CCOCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C29H37N9O3S/c1-21-18-26(34-33-21)31-28-25-4-2-11-38(25)35-29(32-28)42-24-7-5-22(6-8-24)30-27(39)20-37-12-9-23(19-37)41-15-3-10-36-13-16-40-17-14-36/h2,4-8,11,18,23H,3,9-10,12-17,19-20H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t23-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394788
PNG
(CHEMBL2163401)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)S(=O)(=O)C(C)(C)C)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C26H32N8O3S2/c1-17-14-22(31-30-17)28-24-21-6-5-12-34(21)32-25(29-24)38-19-9-7-18(8-10-19)27-23(35)16-33-13-11-20(15-33)39(36,37)26(2,3)4/h5-10,12,14,20H,11,13,15-16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)/t20-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]


(Homo sapiens (Human))		BDBM228659
PNG
((+)-2-(2-(1H-Benzo[d]imidazol-1-yl)-N-(3-fluorophe...)
Show SMILES Cc1ccccc1[C@@H](N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 |r|
Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)/t28-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...

J Biol Chem 289: 13717-25 (2014)


Article DOI: 10.1074/jbc.M113.511030
BindingDB Entry DOI: 10.7270/Q2513X35
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM50262685
PNG
(6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(pyridin-...)
Show SMILES C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccncc1
Show InChI InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
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n/an/a 30n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM25118
PNG
((3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazino)-1,...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O
Show InChI InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
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n/an/a 31n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by AD...

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50567821
PNG
(CHEMBL4875277)
Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(=O)C1 |(61.23,-13.13,;59.88,-12.39,;58.57,-13.2,;58.61,-14.74,;57.3,-15.55,;55.94,-14.81,;55.9,-13.28,;54.55,-12.54,;53.23,-13.34,;57.22,-12.47,;57.18,-10.93,;55.85,-10.17,;54.52,-10.95,;53.02,-10.54,;52.63,-9.05,;51.93,-11.62,;55.85,-8.63,;57.18,-7.86,;58.51,-8.63,;59.84,-7.86,;61.25,-8.49,;62.28,-7.35,;61.52,-6.01,;60.01,-6.33,;63.8,-7.52,;64.43,-8.93,;65.96,-9.09,;66.87,-7.85,;68.4,-8.01,;66.24,-6.44,;64.71,-6.28,;58.51,-10.17,;59.84,-10.95,;54.52,-7.87,;53.18,-8.64,;54.51,-6.33,;55.84,-5.56,;55.84,-4.02,;54.51,-3.25,;53.17,-4.02,;51.84,-3.25,;53.17,-5.57,)|
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TBA

Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394787
PNG
(CHEMBL2163402)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C4)C(=O)N4CCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50567816
PNG
(CHEMBL4851708)
Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1C |(16.32,-26.44,;14.96,-25.71,;13.65,-26.52,;13.7,-28.05,;12.38,-28.87,;11.02,-28.13,;10.99,-26.59,;9.63,-25.86,;8.32,-26.66,;12.3,-25.79,;12.26,-24.25,;10.94,-23.49,;9.6,-24.26,;8.1,-23.85,;7.71,-22.37,;7.01,-24.94,;10.94,-21.95,;12.26,-21.17,;13.59,-21.95,;14.93,-21.18,;16.33,-21.81,;17.37,-20.67,;16.6,-19.33,;15.09,-19.65,;18.89,-20.83,;19.51,-22.24,;21.04,-22.41,;21.95,-21.17,;23.48,-21.33,;21.32,-19.75,;19.79,-19.59,;13.59,-23.49,;14.93,-24.26,;9.6,-21.18,;8.27,-21.96,;9.6,-19.64,;10.92,-18.87,;10.92,-17.34,;9.59,-16.56,;8.26,-17.34,;8.25,-18.88,;6.92,-19.65,)|
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TBA

Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50567821
PNG
(CHEMBL4875277)
Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(=O)C1 |(61.23,-13.13,;59.88,-12.39,;58.57,-13.2,;58.61,-14.74,;57.3,-15.55,;55.94,-14.81,;55.9,-13.28,;54.55,-12.54,;53.23,-13.34,;57.22,-12.47,;57.18,-10.93,;55.85,-10.17,;54.52,-10.95,;53.02,-10.54,;52.63,-9.05,;51.93,-11.62,;55.85,-8.63,;57.18,-7.86,;58.51,-8.63,;59.84,-7.86,;61.25,-8.49,;62.28,-7.35,;61.52,-6.01,;60.01,-6.33,;63.8,-7.52,;64.43,-8.93,;65.96,-9.09,;66.87,-7.85,;68.4,-8.01,;66.24,-6.44,;64.71,-6.28,;58.51,-10.17,;59.84,-10.95,;54.52,-7.87,;53.18,-8.64,;54.51,-6.33,;55.84,-5.56,;55.84,-4.02,;54.51,-3.25,;53.17,-4.02,;51.84,-3.25,;53.17,-5.57,)|
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TBA

Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM50392788
PNG
(CHEMBL457614)
Show SMILES CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)[nH]n1 |r|
Show InChI InChI=1S/C17H19ClFN7O/c1-9(2)27-15-6-14(25-26-15)23-16-12(18)8-21-17(24-16)22-10(3)13-5-4-11(19)7-20-13/h4-10H,1-3H3,(H3,21,22,23,24,25,26)/t10-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by AD...

Bioorg Med Chem Lett 23: 4398-403 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.072
BindingDB Entry DOI: 10.7270/Q2BR8W3F
More data for this
Ligand-Target Pair
1-phosphatidylinositol 3-phosphate 5-kinase


(Homo sapiens)		BDBM50511422
PNG
(CHEMBL4446338)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2cc(ncn2)-c2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+
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n/an/a 40n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged full length human PIKFYVE (1 to 2098 residues) using PI(3)P and Phosphatidylserine as substrate by ADP-Glo assay

ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50567825
PNG
(CHEMBL4861426)
Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C1)C(N)=O |(81.26,-31.34,;79.9,-30.61,;78.59,-31.42,;78.64,-32.95,;77.32,-33.77,;75.97,-33.03,;75.93,-31.49,;74.58,-30.76,;73.26,-31.56,;77.25,-30.69,;77.21,-29.15,;75.88,-28.39,;74.55,-29.16,;73.05,-28.75,;72.65,-27.27,;71.96,-29.84,;75.88,-26.85,;77.21,-26.07,;78.54,-26.85,;79.87,-26.08,;81.28,-26.71,;82.31,-25.57,;81.54,-24.23,;80.04,-24.55,;83.83,-25.73,;84.45,-27.14,;85.98,-27.31,;86.89,-26.07,;88.42,-26.23,;86.26,-24.65,;84.74,-24.49,;78.54,-28.39,;79.87,-29.16,;74.54,-26.08,;73.21,-26.86,;74.54,-24.54,;75.87,-23.77,;75.87,-22.24,;74.54,-21.46,;73.2,-22.24,;73.2,-23.78,;71.87,-21.46,;71.86,-19.92,;70.53,-22.23,)|
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TBA

Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394780
PNG
(CHEMBL2163393)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)Nc4ccc(F)cc4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C29H28FN9O2S/c1-18-15-25(36-35-18)33-27-24-3-2-13-39(24)37-29(34-27)42-23-10-8-21(9-11-23)31-26(40)17-38-14-12-19(16-38)28(41)32-22-6-4-20(30)5-7-22/h2-11,13,15,19H,12,14,16-17H2,1H3,(H,31,40)(H,32,41)(H2,33,34,35,36,37)/t19-/m1/s1
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Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394797
PNG
(CHEMBL2163409)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OCCN4CCOCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C28H35N9O3S/c1-20-17-25(33-32-20)30-27-24-3-2-9-37(24)34-28(31-27)41-23-6-4-21(5-7-23)29-26(38)19-36-10-8-22(18-36)40-16-13-35-11-14-39-15-12-35/h2-7,9,17,22H,8,10-16,18-19H2,1H3,(H,29,38)(H2,30,31,32,33,34)/t22-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50567808
PNG
(CHEMBL4860083)
Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(34.78,-41.41,;33.43,-40.68,;32.11,-41.49,;32.16,-43.02,;30.84,-43.84,;29.49,-43.1,;29.45,-41.56,;28.1,-40.83,;26.78,-41.63,;30.77,-40.76,;30.73,-39.22,;29.4,-38.46,;28.07,-39.23,;26.57,-38.83,;26.17,-37.34,;25.48,-39.91,;29.4,-36.92,;30.73,-36.14,;32.06,-36.92,;33.39,-36.15,;34.8,-36.78,;35.83,-35.64,;35.06,-34.3,;33.56,-34.62,;37.35,-35.8,;37.97,-37.22,;39.5,-37.38,;40.41,-36.14,;41.94,-36.3,;39.78,-34.72,;38.26,-34.56,;32.06,-38.46,;33.39,-39.23,;28.06,-36.15,;26.73,-36.93,;28.06,-34.61,;29.39,-33.84,;29.39,-32.31,;28.06,-31.54,;26.72,-32.31,;26.72,-33.85,)|
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TBA

Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50567815
PNG
(CHEMBL4864243)
Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C)C1 |(16.73,-13.32,;15.37,-12.59,;14.06,-13.4,;14.11,-14.93,;12.79,-15.74,;11.44,-15.01,;11.4,-13.47,;10.04,-12.73,;8.73,-13.54,;12.71,-12.67,;12.67,-11.13,;11.35,-10.37,;10.02,-11.14,;8.52,-10.73,;8.12,-9.24,;7.42,-11.82,;11.35,-8.83,;12.68,-8.05,;14.01,-8.83,;15.34,-8.06,;16.74,-8.69,;17.78,-7.54,;17.01,-6.21,;15.5,-6.52,;19.3,-7.71,;19.92,-9.12,;21.45,-9.29,;22.36,-8.04,;23.89,-8.21,;21.73,-6.63,;20.2,-6.47,;14.01,-10.37,;15.34,-11.14,;10.01,-8.06,;8.68,-8.84,;10.01,-6.52,;11.34,-5.75,;11.34,-4.22,;10,-3.44,;8.67,-4.21,;7.34,-3.44,;8.67,-5.76,)|
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TBA

Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50567832
PNG
(CHEMBL4878489)
Show SMILES CCc1cccc(Cl)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(52.93,-11.96,;54.25,-11.16,;55.6,-11.89,;55.64,-13.43,;56.99,-14.17,;58.31,-13.35,;58.26,-11.82,;59.57,-11.01,;56.91,-11.09,;56.88,-9.55,;55.55,-8.79,;54.22,-9.56,;52.72,-9.15,;52.32,-7.67,;51.63,-10.24,;55.55,-7.25,;56.88,-6.47,;58.21,-7.25,;59.54,-6.48,;60.95,-7.11,;61.98,-5.97,;61.21,-4.63,;59.71,-4.95,;63.5,-6.13,;64.12,-7.54,;65.65,-7.71,;66.56,-6.47,;68.09,-6.63,;65.93,-5.05,;64.41,-4.89,;58.21,-8.79,;59.54,-9.56,;54.21,-6.48,;52.88,-7.26,;54.21,-4.94,;55.55,-4.17,;55.55,-2.64,;54.22,-1.87,;52.88,-2.64,;52.88,-4.18,)|
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TBA

Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50352318
PNG
(CHEMBL1822658)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)Oc4ccc(F)cc4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C28H27FN8O3S/c1-17-13-25(34-33-17)31-27-22-3-2-12-37(22)35-28(32-27)41-21-10-6-19(7-11-21)30-26(39)16-36-14-23(38)24(15-36)40-20-8-4-18(29)5-9-20/h2-13,23-24,38H,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t23-,24-/m0/s1
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Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50567833
PNG
(CHEMBL4868649)
Show SMILES CCc1ccc(C)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(53.1,-26.6,;54.42,-25.79,;55.77,-26.53,;55.81,-28.07,;57.16,-28.8,;58.48,-27.99,;59.84,-28.72,;58.43,-26.46,;57.09,-25.73,;57.05,-24.19,;55.72,-23.43,;54.39,-24.2,;52.89,-23.79,;52.49,-22.3,;51.8,-24.88,;55.72,-21.89,;57.05,-21.11,;58.38,-21.89,;59.71,-21.11,;61.12,-21.74,;62.15,-20.6,;61.38,-19.27,;59.88,-19.58,;63.67,-20.77,;64.29,-22.18,;65.82,-22.35,;66.73,-21.1,;68.27,-21.27,;66.1,-19.69,;64.58,-19.53,;58.38,-23.43,;59.71,-24.2,;54.38,-21.12,;53.05,-21.89,;54.38,-19.58,;55.72,-18.81,;55.72,-17.28,;54.39,-16.5,;53.05,-17.28,;53.05,-18.82,)|
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TBA

Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394791
PNG
(CHEMBL2163397)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(C4)C(=O)C(C)(C)C)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C27H32N8O2S/c1-17-14-22(32-31-17)29-25-21-6-5-12-35(21)33-26(30-25)38-20-9-7-19(8-10-20)28-23(36)16-34-13-11-18(15-34)24(37)27(2,3)4/h5-10,12,14,18H,11,13,15-16H2,1-4H3,(H,28,36)(H2,29,30,31,32,33)
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Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50567815
PNG
(CHEMBL4864243)
Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C)C1 |(16.73,-13.32,;15.37,-12.59,;14.06,-13.4,;14.11,-14.93,;12.79,-15.74,;11.44,-15.01,;11.4,-13.47,;10.04,-12.73,;8.73,-13.54,;12.71,-12.67,;12.67,-11.13,;11.35,-10.37,;10.02,-11.14,;8.52,-10.73,;8.12,-9.24,;7.42,-11.82,;11.35,-8.83,;12.68,-8.05,;14.01,-8.83,;15.34,-8.06,;16.74,-8.69,;17.78,-7.54,;17.01,-6.21,;15.5,-6.52,;19.3,-7.71,;19.92,-9.12,;21.45,-9.29,;22.36,-8.04,;23.89,-8.21,;21.73,-6.63,;20.2,-6.47,;14.01,-10.37,;15.34,-11.14,;10.01,-8.06,;8.68,-8.84,;10.01,-6.52,;11.34,-5.75,;11.34,-4.22,;10,-3.44,;8.67,-4.21,;7.34,-3.44,;8.67,-5.76,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 46n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50567828
PNG
(CHEMBL4854924)
Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1C2CCC1CNC2 |THB:33:35:41.42.40:37.38,(15.96,-41.01,;14.6,-40.28,;13.29,-41.09,;13.34,-42.62,;12.02,-43.43,;10.67,-42.7,;10.63,-41.16,;9.27,-40.42,;7.96,-41.23,;11.94,-40.36,;11.9,-38.82,;10.58,-38.06,;9.25,-38.83,;7.75,-38.42,;7.35,-36.93,;6.65,-39.51,;10.58,-36.52,;11.91,-35.74,;13.24,-36.52,;14.57,-35.74,;15.97,-36.37,;17.01,-35.23,;16.24,-33.9,;14.73,-34.21,;18.53,-35.4,;19.15,-36.81,;20.68,-36.98,;21.59,-35.73,;23.12,-35.9,;20.96,-34.32,;19.43,-34.16,;13.24,-38.06,;14.57,-38.83,;9.24,-35.75,;7.91,-36.52,;9.24,-34.21,;8.46,-32.85,;8.93,-31.25,;8.06,-32.33,;7.96,-33.79,;6.32,-34.43,;5.54,-33.07,;6.74,-33.49,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 47n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50567819
PNG
(CHEMBL4845768)
Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC2(CC2)C1 |(38.63,-28.74,;37.28,-28.01,;35.96,-28.82,;36.01,-30.36,;34.69,-31.17,;33.34,-30.43,;33.3,-28.89,;31.95,-28.16,;30.63,-28.96,;34.62,-28.09,;34.58,-26.55,;33.25,-25.79,;31.92,-26.56,;30.42,-26.16,;30.02,-24.67,;29.33,-27.24,;33.25,-24.25,;34.58,-23.47,;35.91,-24.25,;37.24,-23.48,;38.65,-24.11,;39.68,-22.97,;38.91,-21.63,;37.41,-21.95,;41.2,-23.13,;41.82,-24.55,;43.35,-24.71,;44.26,-23.47,;45.8,-23.63,;43.63,-22.05,;42.11,-21.89,;35.91,-25.79,;37.24,-26.56,;31.91,-23.48,;30.58,-24.26,;31.91,-21.94,;33.24,-21.17,;33.24,-19.64,;31.91,-18.87,;30.57,-19.63,;29.03,-19.62,;29.8,-18.29,;30.57,-21.18,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 48n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S
More data for this
Ligand-Target Pair
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