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PDB code 2OJI

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15621
PNG
(N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H...)
Show SMILES Clc1cccc(c1)-c1c[nH]nc1-c1c[nH]c(c1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
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85n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15621
PNG
(N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H...)
Show SMILES Clc1cccc(c1)-c1c[nH]nc1-c1c[nH]c(c1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
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PubMed
86 -41.0n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

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

Similar Ligands in BindingDB*

Found 11 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
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15643
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-(1-(3,5-d...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C22H17Cl3N4O2/c23-15-3-1-2-12(4-15)18-10-27-29-21(18)14-7-19(26-9-14)22(31)28-20(11-30)13-5-16(24)8-17(25)6-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)
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7 -47.3n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15638
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-(1-(4-chl...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1/C22H18Cl2N4O2/c23-16-6-4-13(5-7-16)20(12-29)27-22(30)19-9-15(10-25-19)21-18(11-26-28-21)14-2-1-3-17(24)8-14/h1-11,20,25,29H,12H2,(H,26,28)(H,27,30)
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14 -45.6n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15625
PNG
(4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-[(3,4-dif...)
Show SMILES Fc1ccc(CNC(=O)c2cc(c[nH]2)-c2n[nH]cc2-c2cccc(Cl)c2)cc1F
Show InChI InChI=1S/C21H15ClF2N4O/c22-15-3-1-2-13(7-15)16-11-27-28-20(16)14-8-19(25-10-14)21(29)26-9-12-4-5-17(23)18(24)6-12/h1-8,10-11,25H,9H2,(H,26,29)(H,27,28)
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40 -42.9n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15623
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-((pyridin...)
Show SMILES Clc1cccc(c1)-c1c[nH]nc1-c1c[nH]c(c1)C(=O)NCc1ccncc1
Show InChI InChI=1S/C20H16ClN5O/c21-16-3-1-2-14(8-16)17-12-25-26-19(17)15-9-18(23-11-15)20(27)24-10-13-4-6-22-7-5-13/h1-9,11-12,23H,10H2,(H,24,27)(H,25,26)
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160 -39.4n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15616
PNG
(4-(3-chlorophenyl)-3-[5-(pyrrolidin-1-ylcarbonyl)-...)
Show SMILES Clc1cccc(c1)-c1c[nH]nc1-c1c[nH]c(c1)C(=O)N1CCCC1
Show InChI InChI=1S/C18H17ClN4O/c19-14-5-3-4-12(8-14)15-11-21-22-17(15)13-9-16(20-10-13)18(24)23-6-1-2-7-23/h3-5,8-11,20H,1-2,6-7H2,(H,21,22)
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200 -38.9n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15624
PNG
(N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-...)
Show SMILES CN(Cc1ccccc1)C(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1
Show InChI InChI=1S/C22H19ClN4O/c1-27(14-15-6-3-2-4-7-15)22(28)20-11-17(12-24-20)21-19(13-25-26-21)16-8-5-9-18(23)10-16/h2-13,24H,14H2,1H3,(H,25,26)
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PubMed
440 -36.9n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15626
PNG
(4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-[(4-metho...)
Show SMILES COc1ccc(CNC(=O)c2cc(c[nH]2)-c2n[nH]cc2-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C22H19ClN4O2/c1-29-18-7-5-14(6-8-18)11-25-22(28)20-10-16(12-24-20)21-19(13-26-27-21)15-3-2-4-17(23)9-15/h2-10,12-13,24H,11H2,1H3,(H,25,28)(H,26,27)
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490 -36.6n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15634
PNG
((2S)-2-({4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H...)
Show SMILES NC(=O)[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 |r|
Show InChI InChI=1/C22H18ClN5O2/c23-16-8-4-7-14(9-16)17-12-26-28-19(17)15-10-18(25-11-15)22(30)27-20(21(24)29)13-5-2-1-3-6-13/h1-12,20,25H,(H2,24,29)(H,26,28)(H,27,30)/t20-/s2
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510 -36.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15615
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-ethyl-N-m...)
Show SMILES CCN(C)C(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1
Show InChI InChI=1S/C17H17ClN4O/c1-3-22(2)17(23)15-8-12(9-19-15)16-14(10-20-21-16)11-5-4-6-13(18)7-11/h4-10,19H,3H2,1-2H3,(H,20,21)
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580 -36.2n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15617
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrol-2...)
Show SMILES Clc1cccc(c1)-c1c[nH]nc1-c1c[nH]c(c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C18H17ClN4O2/c19-14-3-1-2-12(8-14)15-11-21-22-17(15)13-9-16(20-10-13)18(24)23-4-6-25-7-5-23/h1-3,8-11,20H,4-7H2,(H,21,22)
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870 -35.2n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15635
PNG
((2S)-2-({4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H...)
Show SMILES CNC(=O)[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 |r|
Show InChI InChI=1/C23H20ClN5O2/c1-25-23(31)21(14-6-3-2-4-7-14)28-22(30)19-11-16(12-26-19)20-18(13-27-29-20)15-8-5-9-17(24)10-15/h2-13,21,26H,1H3,(H,25,31)(H,27,29)(H,28,30)/t21-/s2
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2.30E+3 -32.7n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

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