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PDB code 1VYZ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7127
PNG
(3-Benzamidoaminopyrazole deriv. 4 | CHEMBL324942 |...)
Show SMILES O=C(Nc1cc(n[nH]1)C1CC1)c1ccccc1
Show InChI InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)
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n/an/a 290n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 16 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7128
PNG
(3-Benzamidoaminopyrazole deriv. 5 | 4-bromo-N-(5-c...)
Show SMILES Brc1ccc(cc1)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C13H12BrN3O/c14-10-5-3-9(4-6-10)13(18)15-12-7-11(16-17-12)8-1-2-8/h3-8H,1-2H2,(H2,15,16,17,18)
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n/an/a 34n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7132
PNG
(1-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dic...)
Show SMILES NC(=O)c1ccc(cc1)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
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n/an/a 68n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7141
PNG
(3,4-dichloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)benz...)
Show SMILES Clc1ccc(cc1Cl)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C13H11Cl2N3O/c14-9-4-3-8(5-10(9)15)13(19)16-12-6-11(17-18-12)7-1-2-7/h3-7H,1-2H2,(H2,16,17,18,19)
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n/an/a 83n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7129
PNG
(3-Benzamidoaminopyrazole deriv. 6 | 4-chloro-N-(5-...)
Show SMILES Clc1ccc(cc1)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C13H12ClN3O/c14-10-5-3-9(4-6-10)13(18)15-12-7-11(16-17-12)8-1-2-8/h3-8H,1-2H2,(H2,15,16,17,18)
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n/an/a 85n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7131
PNG
(3-Benzamidoaminopyrazole deriv. 8 | 4-[(5-cyclopro...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C14H13N3O3/c18-13(9-3-5-10(6-4-9)14(19)20)15-12-7-11(16-17-12)8-1-2-8/h3-8H,1-2H2,(H,19,20)(H2,15,16,17,18)
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n/an/a 165n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7136
PNG
(3-Benzamidoaminopyrazole deriv. 13 | CHEMBL333605 ...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C14H12F3N3O/c15-14(16,17)10-3-1-2-9(6-10)13(21)18-12-7-11(19-20-12)8-4-5-8/h1-3,6-8H,4-5H2,(H2,18,19,20,21)
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n/an/a 500n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7135
PNG
(3-Benzamidoaminopyrazole deriv. 12 | CHEMBL420135 ...)
Show SMILES COc1cccc(c1)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C14H15N3O2/c1-19-11-4-2-3-10(7-11)14(18)15-13-8-12(16-17-13)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H2,15,16,17,18)
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n/an/a 600n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7130
PNG
(3-Benzamidoaminopyrazole deriv. 7 | CHEMBL111897 |...)
Show SMILES COc1ccc(cc1)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C14H15N3O2/c1-19-11-6-4-10(5-7-11)14(18)15-13-8-12(16-17-13)9-2-3-9/h4-9H,2-3H2,1H3,(H2,15,16,17,18)
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n/an/a 705n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7133
PNG
(3-Benzamidoaminopyrazole deriv. 10 | 3-bromo-N-(5-...)
Show SMILES Brc1cccc(c1)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C13H12BrN3O/c14-10-3-1-2-9(6-10)13(18)15-12-7-11(16-17-12)8-4-5-8/h1-3,6-8H,4-5H2,(H2,15,16,17,18)
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PubMed
n/an/a 990n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7134
PNG
(3-Benzamidoaminopyrazole deriv. 11 | 3-chloro-N-(5...)
Show SMILES Clc1cccc(c1)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C13H12ClN3O/c14-10-3-1-2-9(6-10)13(18)15-12-7-11(16-17-12)8-4-5-8/h1-3,6-8H,4-5H2,(H2,15,16,17,18)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7137
PNG
(2-bromo-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide...)
Show SMILES Brc1ccccc1C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C13H12BrN3O/c14-10-4-2-1-3-9(10)13(18)15-12-7-11(16-17-12)8-5-6-8/h1-4,7-8H,5-6H2,(H2,15,16,17,18)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7124
PNG
(3-Benzamidoaminopyrazole deriv. 1 | CHEMBL115125 |...)
Show SMILES Cc1cc(NC(=O)c2ccccc2)[nH]n1
Show InChI InChI=1S/C11H11N3O/c1-8-7-10(14-13-8)12-11(15)9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,13,14,15)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7138
PNG
(2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamid...)
Show SMILES Clc1ccccc1C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C13H12ClN3O/c14-10-4-2-1-3-9(10)13(18)15-12-7-11(16-17-12)8-5-6-8/h1-4,7-8H,5-6H2,(H2,15,16,17,18)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7140
PNG
(2,6-dichloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)benz...)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C13H11Cl2N3O/c14-8-2-1-3-9(15)12(8)13(19)16-11-6-10(17-18-11)7-4-5-7/h1-3,6-7H,4-5H2,(H2,16,17,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2807-18 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7132
PNG
(1-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dic...)
Show SMILES NC(=O)c1ccc(cc1)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
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Article
n/an/an/a 627n/an/an/a7.525



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7132
PNG
(1-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dic...)
Show SMILES NC(=O)c1ccc(cc1)C(=O)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
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n/an/an/a 808n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output