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PDB code 1VYW

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))
BDBM7108
PNG
((N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2-naphthyl)a...)
Show SMILES O=C(Cc1ccc2ccccc2c1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)
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Article
PubMed
n/an/a 37n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


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

Similar Ligands in BindingDB*

Found 9 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))
BDBM7155
PNG
(3-Phenylacetamidoaminopyrazole deriv. 32 | CHEMBL1...)
Show SMILES COc1cccc(CC(=O)Nc2cc(n[nH]2)C2CC2)c1
Show InChI InChI=1S/C15H17N3O2/c1-20-12-4-2-3-10(7-12)8-15(19)16-14-9-13(17-18-14)11-5-6-11/h2-4,7,9,11H,5-6,8H2,1H3,(H2,16,17,18,19)
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PubMed
n/an/a 29n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


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


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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7153
PNG
(3-Phenylacetamidoaminopyrazole deriv. 30 | CHEMBL1...)
Show SMILES O=C(Cc1ccccc1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C14H15N3O/c18-14(8-10-4-2-1-3-5-10)15-13-9-12(16-17-13)11-6-7-11/h1-5,9,11H,6-8H2,(H2,15,16,17,18)
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n/an/a 48n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


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


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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7158
PNG
(2-(1,1 -Biphenyl-4-yl)-N-(5-cyclopropyl-1H-pyrazol...)
Show SMILES O=C(Cc1ccc(cc1)-c1ccccc1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C20H19N3O/c24-20(21-19-13-18(22-23-19)17-10-11-17)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,13,17H,10-12H2,(H2,21,22,23,24)
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n/an/a 56n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


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


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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7154
PNG
(3-Phenylacetamidoaminopyrazole deriv. 31 | 4-{2-[(...)
Show SMILES NC(=O)c1ccc(CC(=O)Nc2cc(n[nH]2)C2CC2)cc1
Show InChI InChI=1S/C15H16N4O2/c16-15(21)11-3-1-9(2-4-11)7-14(20)17-13-8-12(18-19-13)10-5-6-10/h1-4,8,10H,5-7H2,(H2,16,21)(H2,17,18,19,20)
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n/an/a 74n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


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


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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7123
PNG
((2S)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-(4-pyrrol...)
Show SMILES C[C@H](C(=O)Nc1cc(n[nH]1)C1CC1)c1ccc(cc1)N1CCCC1 |r|
Show InChI InChI=1/C19H24N4O/c1-13(14-6-8-16(9-7-14)23-10-2-3-11-23)19(24)20-18-12-17(21-22-18)15-4-5-15/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,20,21,22,24)/t13-/s2
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n/an/a 80n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


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


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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7098
PNG
((2S)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-phenylpro...)
Show SMILES C[C@H](C(=O)Nc1cc(n[nH]1)C1CC1)c1ccccc1 |r|
Show InChI InChI=1/C15H17N3O/c1-10(11-5-3-2-4-6-11)15(19)16-14-9-13(17-18-14)12-7-8-12/h2-6,9-10,12H,7-8H2,1H3,(H2,16,17,18,19)/t10-/s2
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PubMed
n/an/a 84n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


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


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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7095
PNG
((2S)-2-Amino-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-p...)
Show SMILES N[C@H](C(=O)Nc1cc(n[nH]1)C1CC1)c1ccccc1 |r|
Show InChI InChI=1/C14H16N4O/c15-13(10-4-2-1-3-5-10)14(19)16-12-8-11(17-18-12)9-6-7-9/h1-5,8-9,13H,6-7,15H2,(H2,16,17,18,19)/t13-/s2
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PubMed
n/an/a 960n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


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


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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7097
PNG
(3-Aminopyrazole deriv. 7 | CHEMBL190178 | N-(5-Cyc...)
Show SMILES O=C(Nc1cc(n[nH]1)C1CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C14H13N3O2/c18-13(10-4-2-1-3-5-10)14(19)15-12-8-11(16-17-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,15,16,17,19)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


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


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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7099
PNG
((2R)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-phenylpro...)
Show SMILES C[C@@H](C(=O)Nc1cc(n[nH]1)C1CC1)c1ccccc1 |r|
Show InChI InChI=1/C15H17N3O/c1-10(11-5-3-2-4-6-11)15(19)16-14-9-13(17-18-14)12-7-8-12/h2-6,9-10,12H,7-8H2,1H3,(H2,16,17,18,19)/t10-/s2
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n/an/a 6.00E+3n/an/an/an/an/an/a



Institute of Chemical Biology (CSIR)

Curated by ChEMBL


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


Citation and Details
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