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BDBM35641 erk000040::pyrimidylpyrrole, 2

SMILES: Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1

InChI Key: InChIKey=PFHKAGAZRDERTK-RNZRUAGMNA-N

Data: 6 KI

PDB links: 2 PDB IDs match this monomer.

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 6 hits for monomerid = 35641   
Target
(Institution)
LigandTarget
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
MAP kinase ERK2


(Homo sapiens (human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/s2
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Article
PubMed
<2<-12.1n/an/an/an/an/a7.530



Vertex



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


J Med Chem 52: 6362-8 (2009)

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


(Homo sapiens (human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/s2
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D3R
4n/an/an/an/an/an/an/an/a



D3R



Assay Description
Photometric_Method2


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


(Homo sapiens (human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/s2
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Article
4n/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)
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/s2
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7 -11.3n/an/an/an/an/a7.530



Vertex



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


J Med Chem 52: 6362-8 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/s2
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PubMed
15 -10.8n/an/an/an/an/a7.530



Vertex



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


J Med Chem 52: 6362-8 (2009)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/s2
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PubMed
16 -10.8n/an/an/an/an/a7.530



Vertex



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


J Med Chem 52: 6362-8 (2009)

More data for this
Ligand-Target Pair