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Compile Data Set for Download or QSAR

Found 477 hits with Last Name = 'mallireddigari' and Initial = 'mr'   
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
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50447511
PNG
(CHEMBL3115672)
Show SMILES Clc1ccc2C[C@@H](Cc2c1)NCc1cc(NC(=O)Nc2cccc3C(=O)N4CCCC4c23)[nH]n1 |r|
Show InChI InChI=1S/C25H25ClN6O2/c26-16-7-6-14-10-17(11-15(14)9-16)27-13-18-12-22(31-30-18)29-25(34)28-20-4-1-3-19-23(20)21-5-2-8-32(21)24(19)33/h1,3-4,6-7,9,12,17,21,27H,2,5,8,10-11,13H2,(H3,28,29,30,31,34)/t17-,21?/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclinD1 (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin D1


(Homo sapiens (Human))
BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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n/an/a 3.80n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK6/cyclinD1 (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50447512
PNG
(CHEMBL3115681)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc1
Show InChI InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
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n/an/a 3.80n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclinD1 (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50447512
PNG
(CHEMBL3115681)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc1
Show InChI InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
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n/an/a 3.90n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclinD1 (unknown origin) using retinoblastoma as substrate after 30 mins by autoradiography in presence of [gamma-32P]ATP


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
NUAK family SNF1-like kinase 1


(Homo sapiens (Human))
BDBM50447512
PNG
(CHEMBL3115681)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc1
Show InChI InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
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n/an/a 5n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of ARK5 (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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n/an/a 5.40n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclinD1 (unknown origin) using retinoblastoma as substrate after 30 mins by autoradiography in presence of [gamma-32P]ATP


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin D1


(Homo sapiens (Human))
BDBM50447512
PNG
(CHEMBL3115681)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc1
Show InChI InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
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n/an/a 9.80n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK6/cyclinD1 (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50447512
PNG
(CHEMBL3115681)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc1
Show InChI InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
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n/an/a 10n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of FMS (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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n/an/a 11n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclinD1 (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50447512
PNG
(CHEMBL3115681)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc1
Show InChI InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7238
PNG
((3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3...)
Show SMILES COc1ccc2NC(=O)C(=Cc3cnc[nH]3)c2c1 |w:10.10|
Show InChI InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)
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n/an/a 22n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of His-6-tagged CDK2 (unknown origin) expressed in baculovirus-infected insect cells using histone H1 as substrate after 1 hr by by liquid...


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7238
PNG
((3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3...)
Show SMILES COc1ccc2NC(=O)C(=Cc3cnc[nH]3)c2c1 |w:10.10|
Show InChI InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)
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n/an/a 40n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of His-6-tagged CDK1 (unknown origin) expressed in baculovirus-infected insect cells using histone H1 as substrate after 1 hr by by liquid...


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM5931
PNG
(BMS-387072 | CHEMBL296468 | N-(5-{[(5-tert-butyl-1...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
Show InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
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n/an/a 48n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclinE (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50447512
PNG
(CHEMBL3115681)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc1
Show InChI InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
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n/an/a 53n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of ABL (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6860
PNG
(6-bromo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^...)
Show SMILES Brc1ccc2c(c1)[nH]c1c3[nH]c4ccccc4c3c3C(=O)NC(=O)c3c21
Show InChI InChI=1S/C20H10BrN3O2/c21-8-5-6-10-12(7-8)23-18-14(10)16-15(19(25)24-20(16)26)13-9-3-1-2-4-11(9)22-17(13)18/h1-7,22-23H,(H,24,25,26)
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n/an/a 76n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclinD1 (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7585
PNG
((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
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n/an/a 100n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of His-6-tagged recombinant human CDK2/cyclinE expressed in baculovirus-infected sf9 cells using histone H1 as substrate after 10 mins by ...


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50447512
PNG
(CHEMBL3115681)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc1
Show InChI InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
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n/an/a 144n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50447512
PNG
(CHEMBL3115681)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc1
Show InChI InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
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n/an/a 159n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclinA (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclinE (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM7238
PNG
((3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3...)
Show SMILES COc1ccc2NC(=O)C(=Cc3cnc[nH]3)c2c1 |w:10.10|
Show InChI InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)
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n/an/a 200n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of His-6-tagged CDK4 (unknown origin) expressed in baculovirus-infected insect cells using GST-retinoblastoma as substrate after 1 hr by b...


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326075
PNG
((E)-4-(3-(4-Fluoro-3-nitrophenyl)-2-(4-(trifluorom...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(cc1)C(F)(F)F)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H15F4NO5S/c25-19-10-3-15(11-20(19)29(33)34)12-21(22(30)16-4-6-17(7-5-16)23(31)32)35-13-14-1-8-18(9-2-14)24(26,27)28/h1-12H,13H2,(H,31,32)/b21-12+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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n/an/a 230n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclinA (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50376868
PNG
(CHEMBL261429)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1N=C(CC1c1c[nH]c2c(Cl)cccc12)C(F)(F)F |c:12|
Show InChI InChI=1S/C18H14ClF3N4O2S/c19-14-3-1-2-12-13(9-24-17(12)14)15-8-16(18(20,21)22)25-26(15)10-4-6-11(7-5-10)29(23,27)28/h1-7,9,15,24H,8H2,(H2,23,27,28)
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n/an/a 290n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 3907-16 (2008)


Article DOI: 10.1016/j.bmc.2008.01.047
BindingDB Entry DOI: 10.7270/Q2S46SV4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK2


(Homo sapiens (Human))
BDBM50135286
PNG
(CHEMBL3745885)
Show SMILES Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C22H15F2N5O3S/c1-29-20-13(9-19(21(29)30)33(31,32)18-5-2-14(23)10-16(18)24)11-26-22(28-20)27-15-3-4-17-12(8-15)6-7-25-17/h2-11,25H,1H3,(H,26,27,28)
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Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK2 using recombinant dephosphorylated bovine alpha- casein as substrate after 30 mins by scintillation counting ana...


Bioorg Med Chem 24: 521-44 (2016)


BindingDB Entry DOI: 10.7270/Q24Q7WT8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK2


(Homo sapiens (Human))
BDBM50135424
PNG
(CHEMBL3747595)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1cc2cnc(Nc3ccc4[nH]ccc4c3)nc2n(C)c1=O
Show InChI InChI=1S/C23H19N5O4S/c1-28-21-15(12-20(22(28)29)33(30,31)18-6-4-17(32-2)5-7-18)13-25-23(27-21)26-16-3-8-19-14(11-16)9-10-24-19/h3-13,24H,1-2H3,(H,25,26,27)
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Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK2 using recombinant dephosphorylated bovine alpha- casein as substrate after 30 mins by scintillation counting ana...


Bioorg Med Chem 24: 521-44 (2016)


BindingDB Entry DOI: 10.7270/Q24Q7WT8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK2


(Homo sapiens (Human))
BDBM50135286
PNG
(CHEMBL3745885)
Show SMILES Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C22H15F2N5O3S/c1-29-20-13(9-19(21(29)30)33(31,32)18-5-2-14(23)10-16(18)24)11-26-22(28-20)27-15-3-4-17-12(8-15)6-7-25-17/h2-11,25H,1H3,(H,26,27,28)
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Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human PLK2 using casein as substrate


Bioorg Med Chem 24: 521-44 (2016)


BindingDB Entry DOI: 10.7270/Q24Q7WT8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human CDK4/cyclinD1 after 2.5 mins by liquid scintillation counting in presence of radiolabelled ATP


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM50447511
PNG
(CHEMBL3115672)
Show SMILES Clc1ccc2C[C@@H](Cc2c1)NCc1cc(NC(=O)Nc2cccc3C(=O)N4CCCC4c23)[nH]n1 |r|
Show InChI InChI=1S/C25H25ClN6O2/c26-16-7-6-14-10-17(11-15(14)9-16)27-13-18-12-22(31-30-18)29-25(34)28-20-4-1-3-19-23(20)21-5-2-8-32(21)24(19)33/h1,3-4,6-7,9,12,17,21,27H,2,5,8,10-11,13H2,(H3,28,29,30,31,34)/t17-,21?/m0/s1
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n/an/a 440n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclinE (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK2


(Homo sapiens (Human))
BDBM50135411
PNG
(CHEMBL3746075)
Show SMILES Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(O)cc1
Show InChI InChI=1S/C22H17N5O4S/c1-27-20-14(11-19(21(27)29)32(30,31)17-5-3-16(28)4-6-17)12-24-22(26-20)25-15-2-7-18-13(10-15)8-9-23-18/h2-12,23,28H,1H3,(H,24,25,26)
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Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK2 using recombinant dephosphorylated bovine alpha- casein as substrate after 30 mins by scintillation counting ana...


Bioorg Med Chem 24: 521-44 (2016)


BindingDB Entry DOI: 10.7270/Q24Q7WT8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM5931
PNG
(BMS-387072 | CHEMBL296468 | N-(5-{[(5-tert-butyl-1...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
Show InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
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n/an/a 480n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (Human))
BDBM7585
PNG
((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
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Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of His-6-tagged recombinant human CDK7/cyclinH expressed in baculovirus-infected sf9 cells using biotinyl-Ahx-(YSPTSPS)4 as substrate afte...


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326091
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C29H29BrFN3O4S/c1-3-33(4-2)16-15-32-29(36)23-10-8-22(9-11-23)28(35)27(39-19-20-5-12-24(30)13-6-20)18-21-7-14-25(31)26(17-21)34(37)38/h5-14,17-18H,3-4,15-16,19H2,1-2H3,(H,32,36)/b27-18+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326090
PNG
((E)-2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitropheny...)
Show SMILES OCCN1CCN(CC1)C(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C29H27BrFN3O5S/c30-24-8-1-20(2-9-24)19-40-27(18-21-3-10-25(31)26(17-21)34(38)39)28(36)22-4-6-23(7-5-22)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2/b27-18+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326092
PNG
((E)-3-(4-Fluoro-3-nitrophenyl)-2-(4-fluorobenzylth...)
Show SMILES OCCN1CCN(CC1)C(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(F)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C29H27F2N3O5S/c30-24-8-1-20(2-9-24)19-40-27(18-21-3-10-25(31)26(17-21)34(38)39)28(36)22-4-6-23(7-5-22)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2/b27-18+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326061
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6860
PNG
(6-bromo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^...)
Show SMILES Brc1ccc2c(c1)[nH]c1c3[nH]c4ccccc4c3c3C(=O)NC(=O)c3c21
Show InChI InChI=1S/C20H10BrN3O2/c21-8-5-6-10-12(7-8)23-18-14(10)16-15(19(25)24-20(16)26)13-9-3-1-2-4-11(9)22-17(13)18/h1-7,22-23H,(H,24,25,26)
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n/an/a 520n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclinE (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM50135286
PNG
(CHEMBL3745885)
Show SMILES Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C22H15F2N5O3S/c1-29-20-13(9-19(21(29)30)33(31,32)18-5-2-14(23)10-16(18)24)11-26-22(28-20)27-15-3-4-17-12(8-15)6-7-25-17/h2-11,25H,1H3,(H,26,27,28)
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n/an/a 630n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human NEK1 using MBP as substrate


Bioorg Med Chem 24: 521-44 (2016)


BindingDB Entry DOI: 10.7270/Q24Q7WT8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326061
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a 750n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl after 20 mins by autoradiography


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326076
PNG
((E)-methyl 4-(2-(4-bromobenzylthio)-3-(4-fluoro-3-...)
Show SMILES COC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H17BrFNO5S/c1-32-24(29)18-7-5-17(6-8-18)23(28)22(33-14-15-2-9-19(25)10-3-15)13-16-4-11-20(26)21(12-16)27(30)31/h2-13H,14H2,1H3/b22-13+
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n/an/a 750n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 750n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50376853
PNG
(CHEMBL258986)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1N=C(CC1c1c[nH]c2ccccc12)C(F)(F)F |c:12|
Show InChI InChI=1S/C18H15F3N4O2S/c19-18(20,21)17-9-16(14-10-23-15-4-2-1-3-13(14)15)25(24-17)11-5-7-12(8-6-11)28(22,26)27/h1-8,10,16,23H,9H2,(H2,22,26,27)
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n/an/a 850n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 3907-16 (2008)


Article DOI: 10.1016/j.bmc.2008.01.047
BindingDB Entry DOI: 10.7270/Q2S46SV4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50376865
PNG
(CHEMBL412100)
Show SMILES Nc1ccc2[nH]cc(C3CC(=NN3c3ccc(cc3)S(N)(=O)=O)C(F)(F)F)c2c1 |c:10|
Show InChI InChI=1S/C18H16F3N5O2S/c19-18(20,21)17-8-16(14-9-24-15-6-1-10(22)7-13(14)15)26(25-17)11-2-4-12(5-3-11)29(23,27)28/h1-7,9,16,24H,8,22H2,(H2,23,27,28)
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n/an/a 850n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 3907-16 (2008)


Article DOI: 10.1016/j.bmc.2008.01.047
BindingDB Entry DOI: 10.7270/Q2S46SV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM5931
PNG
(BMS-387072 | CHEMBL296468 | N-(5-{[(5-tert-butyl-1...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
Show InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
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n/an/a 925n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclinD1 (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK2


(Homo sapiens (Human))
BDBM50135410
PNG
(CHEMBL3747002)
Show SMILES Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H16FN5O3S/c1-28-20-14(11-19(21(28)29)32(30,31)17-5-2-15(23)3-6-17)12-25-22(27-20)26-16-4-7-18-13(10-16)8-9-24-18/h2-12,24H,1H3,(H,25,26,27)
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n/an/a 1.07E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK2 using recombinant dephosphorylated bovine alpha- casein as substrate after 30 mins by scintillation counting ana...


Bioorg Med Chem 24: 521-44 (2016)


BindingDB Entry DOI: 10.7270/Q24Q7WT8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK2


(Homo sapiens (Human))
BDBM50135287
PNG
(CHEMBL3746910)
Show SMILES Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H17N5O3S/c1-27-20-15(12-19(21(27)28)31(29,30)17-5-3-2-4-6-17)13-24-22(26-20)25-16-7-8-18-14(11-16)9-10-23-18/h2-13,23H,1H3,(H,24,25,26)
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n/an/a 1.23E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK2 using recombinant dephosphorylated bovine alpha- casein as substrate after 30 mins by scintillation counting ana...


Bioorg Med Chem 24: 521-44 (2016)


BindingDB Entry DOI: 10.7270/Q24Q7WT8
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50376853
PNG
(CHEMBL258986)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1N=C(CC1c1c[nH]c2ccccc12)C(F)(F)F |c:12|
Show InChI InChI=1S/C18H15F3N4O2S/c19-18(20,21)17-9-16(14-10-23-15-4-2-1-3-13(14)15)25(24-17)11-5-7-12(8-6-11)28(22,26)27/h1-8,10,16,23H,9H2,(H2,22,26,27)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 3907-16 (2008)


Article DOI: 10.1016/j.bmc.2008.01.047
BindingDB Entry DOI: 10.7270/Q2S46SV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50378824
PNG
(CHEMBL1242367)
Show SMILES CCNc1cc(N[C@@H]2CC[C@H](O)CC2)nc(Nc2ccc3n(Cc4ccccc4)ccc3c2)n1 |r,wU:10.10,7.6,(34.48,6.65,;34.48,5.11,;33.15,4.34,;33.15,2.8,;34.49,2.03,;34.49,.48,;35.82,-.28,;35.83,-1.82,;34.49,-2.59,;34.49,-4.12,;35.81,-4.9,;35.81,-6.44,;37.15,-4.13,;37.15,-2.59,;33.16,-.28,;31.82,.48,;30.48,-.28,;29.15,.49,;27.83,-.28,;26.49,.48,;26.49,2.03,;25.36,3.06,;23.82,3.07,;23.05,4.4,;23.83,5.74,;23.06,7.07,;21.52,7.07,;20.75,5.74,;21.52,4.41,;25.99,4.47,;27.52,4.3,;27.83,2.79,;29.16,2.03,;31.82,2.03,)|
Show InChI InChI=1S/C27H32N6O/c1-2-28-25-17-26(29-21-8-11-23(34)12-9-21)32-27(31-25)30-22-10-13-24-20(16-22)14-15-33(24)18-19-6-4-3-5-7-19/h3-7,10,13-17,21,23,34H,2,8-9,11-12,18H2,1H3,(H3,28,29,30,31,32)/t21-,23+
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n/an/a 1.50E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human CDK4/cyclinD1 expressed in sf9 cells using GST-pRb as substrate by [gamma-33P]ATP assay


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 1.71E+3n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 3907-16 (2008)


Article DOI: 10.1016/j.bmc.2008.01.047
BindingDB Entry DOI: 10.7270/Q2S46SV4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50135286
PNG
(CHEMBL3745885)
Show SMILES Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C22H15F2N5O3S/c1-29-20-13(9-19(21(29)30)33(31,32)18-5-2-14(23)10-16(18)24)11-26-22(28-20)27-15-3-4-17-12(8-15)6-7-25-17/h2-11,25H,1H3,(H,26,27,28)
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n/an/a 1.83E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human NEK2 using MBP as substrate


Bioorg Med Chem 24: 521-44 (2016)


BindingDB Entry DOI: 10.7270/Q24Q7WT8
More data for this
Ligand-Target Pair
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