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BDBM7126 3-Propylaminopyrazole deriv. 3::CHEMBL112442::CS2::N-(5-Cyclopropyl-1H-pyrazol-3-yl)butanamide

SMILES: CCCC(=O)Nc1cc([nH]n1)C1CC1

InChI Key: InChIKey=KPQLRNNPRYBTLP-UHFFFAOYSA-N

Data: 2 IC50  7 Kd  2 Koff  2 Kon  2 ITC

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 7126   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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n/an/a 224n/an/an/an/a7.422



Pharmacia Italia



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 47: 3367-80 (2004)


Article DOI: 10.1021/jm031145u
BindingDB Entry DOI: 10.7270/Q2RX998G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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Article
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n/an/an/a 4.23E+3n/an/an/a7.525



CSAR



Assay Description
ITC


CSAR 1: (2012)


Article DOI: 10.1007/s10822-012-9554-1
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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Article
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n/an/an/a 1.84E+3n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)


Article DOI: 10.1007/s10822-012-9554-1
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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Article
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n/an/an/a 3.97E+3n/an/an/a7.525



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)


Article DOI: 10.1007/s10822-012-9554-1
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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n/an/an/a 360n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)


Article DOI: 10.1007/s10822-014-9735-1
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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Article
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n/an/an/a 537n/an/an/a7.525



CSAR



Assay Description
ITC


CSAR 1: (2012)


Article DOI: 10.1007/s10822-014-9735-1
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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n/an/a 224n/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)


Article DOI: 10.1016/j.ejmech.2007.10.016
BindingDB Entry DOI: 10.7270/Q2MP5324
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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D3R
n/an/an/an/an/an/a 4.68E+6n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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D3R
n/an/an/an/an/a 1.04n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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D3R
n/an/an/a 1.84E+3n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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D3R
n/an/an/an/an/an/a 2.22E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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D3R
n/an/an/an/an/a 0.381n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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D3R
n/an/an/a 360n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 7126
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Cyclin-dependent kinase 2

(Homo sapiens (Human))
BDBM7126
JPEG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
GoogleScholar
PDB
PC cid
PC sid
-8.551.64-10.26.28n/a24.9



D3R





D3R 219: (2015)

Cyclin-dependent kinase 2

(Homo sapiens (Human))
BDBM7126
JPEG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
GoogleScholar
PDB
PC cid
PC sid
-7.331.43-8.775.38n/a24.9



D3R





D3R 220: (2015)