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BDBM50448771 CHEMBL3128042

SMILES: COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1

InChI Key: InChIKey=RZXMIHOUHYSGJO-UHFFFAOYSA-N

Data: 2 KI  8 IC50

PDB links: 2 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50448771   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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Article
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3.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PAK 1/CDC42


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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2.90E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
p21-Activated kinase 3 (PAK3)


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PAK3 (unknown origin)


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK6


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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n/an/a 36n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PAK6 (unknown origin)


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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n/an/a 7.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PAK4 (unknown origin)


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
p21-Activated kinase 2 (PAK2)


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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n/an/a 970n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PAK2 (unknown origin)


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PAK 1/CDC42


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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n/an/a 5.42E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin)


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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n/an/a 4.80n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK4 kinase domain assessed as phosphorylation of FRET peptide substrate at Ser/Thr20 by Zylite assay


ACS Med Chem Lett 6: 17-8 (2015)


Article DOI: 10.1021/ml500445c
BindingDB Entry DOI: 10.7270/Q2TQ6352
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PAK 1/CDC42


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain assessed as phosphorylation of FRET peptide substrate at Ser/Thr20 by Zylite assay


ACS Med Chem Lett 6: 17-8 (2015)


Article DOI: 10.1021/ml500445c
BindingDB Entry DOI: 10.7270/Q2TQ6352
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK7


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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n/an/a 126n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PAK5 (unknown origin)


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)