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PDB code 2OJJ

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))
BDBM15645
PNG
(N-((S)-1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl)...)
Show SMILES OC[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/s2
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2 -50.5n/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...


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

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15644
PNG
(N-(1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(Cl)c1
Show InChI InChI=1/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)
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6 -47.7n/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...


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

Similar Ligands in BindingDB*

Found 17 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))
BDBM15644
PNG
(N-(1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(Cl)c1
Show InChI InChI=1/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)
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6 -47.7n/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...


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


Citation and Details
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...


Citation and Details
More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15642
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-(1-(3,4-d...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(F)c1
Show InChI InChI=1/C22H17ClF2N4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-17(24)18(25)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)
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22 -44.4n/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...


Citation and Details
More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15641
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-(1-(3-flu...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1cccc(F)c1
Show InChI InChI=1/C22H18ClFN4O2/c23-16-5-1-3-13(7-16)18-11-26-28-21(18)15-9-19(25-10-15)22(30)27-20(12-29)14-4-2-6-17(24)8-14/h1-11,20,25,29H,12H2,(H,26,28)(H,27,30)
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24 -44.2n/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...


Citation and Details
More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15632
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-((S)-2-hy...)
Show SMILES OC[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 |r|
Show InChI InChI=1/C22H19ClN4O2/c23-17-8-4-7-15(9-17)18-12-25-27-21(18)16-10-19(24-11-16)22(29)26-20(13-28)14-5-2-1-3-6-14/h1-12,20,24,28H,13H2,(H,25,27)(H,26,29)/t20-/s2
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35 -43.3n/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...


Citation and Details
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...


Citation and Details
More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15639
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-(1-(4-(tr...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C23H18ClF3N4O2/c24-17-3-1-2-14(8-17)18-11-29-31-21(18)15-9-19(28-10-15)22(33)30-20(12-32)13-4-6-16(7-5-13)23(25,26)27/h1-11,20,28,32H,12H2,(H,29,31)(H,30,33)
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44 -42.7n/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...


Citation and Details
More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15637
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-(1-(4-flu...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)cc1
Show InChI InChI=1/C22H18ClFN4O2/c23-16-3-1-2-14(8-16)18-11-26-28-21(18)15-9-19(25-10-15)22(30)27-20(12-29)13-4-6-17(24)7-5-13/h1-11,20,25,29H,12H2,(H,26,28)(H,27,30)
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63 -41.8n/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...


Citation and Details
More data for this
Ligand-Target Pair
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 ...


Citation and Details
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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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...


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

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15630
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-((R)-1-ph...)
Show SMILES C[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 |r|
Show InChI InChI=1/C22H19ClN4O/c1-14(15-6-3-2-4-7-15)26-22(28)20-11-17(12-24-20)21-19(13-25-27-21)16-8-5-9-18(23)10-16/h2-14,24H,1H3,(H,25,27)(H,26,28)/t14-/s2
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100 -40.6n/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...


Citation and Details
More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15646
PNG
(N-((R)-1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl)...)
Show SMILES OC[C@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/s2
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150 -39.6n/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...


Citation and Details
More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15640
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-(1-(2-flu...)
Show SMILES OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1F
Show InChI InChI=1/C22H18ClFN4O2/c23-15-5-3-4-13(8-15)17-11-26-28-21(17)14-9-19(25-10-14)22(30)27-20(12-29)16-6-1-2-7-18(16)24/h1-11,20,25,29H,12H2,(H,26,28)(H,27,30)
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240 -38.4n/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...


Citation and Details
More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15631
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-((S)-1-ph...)
Show SMILES C[C@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 |r|
Show InChI InChI=1/C22H19ClN4O/c1-14(15-6-3-2-4-7-15)26-22(28)20-11-17(12-24-20)21-19(13-25-27-21)16-8-5-9-18(23)10-16/h2-14,24H,1H3,(H,25,27)(H,26,28)/t14-/s2
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660 -35.9n/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...


Citation and Details
More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15636
PNG
(4-(4-(3-Chlorophenyl)-1H-pyrazol-3-yl)-N-(2,3-dihy...)
Show SMILES OC1Cc2ccccc2C1NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1
Show InChI InChI=1/C23H19ClN4O2/c24-16-6-3-5-13(8-16)18-12-26-28-21(18)15-9-19(25-11-15)23(30)27-22-17-7-2-1-4-14(17)10-20(22)29/h1-9,11-12,20,22,25,29H,10H2,(H,26,28)(H,27,30)
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4.00E+3 -31.3n/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...


Citation and Details
More data for this
Ligand-Target Pair
MAP kinase ERK2

  (360/360 = 100%)
(Homo sapiens (human))
BDBM15633
PNG
((2S)-2-({4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H...)
Show SMILES OC(=O)[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 |r|
Show InChI InChI=1/C22H17ClN4O3/c23-16-8-4-7-14(9-16)17-12-25-27-19(17)15-10-18(24-11-15)21(28)26-20(22(29)30)13-5-2-1-3-6-13/h1-12,20,24H,(H,25,27)(H,26,28)(H,29,30)/t20-/s2
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KEGG

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Article
PubMed
>5.00E+3>-30.8n/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...


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* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
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