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BDBM50462710 CHEMBL4251324

SMILES: O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1

InChI Key: InChIKey=IMDMAPNWXDTADU-UHFFFAOYSA-N

Data: 2 KI  35 IC50

PDB links: 1 PDB ID matches 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 37 hits for monomerid = 50462710   
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
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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13n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate by pyruvate kinase-lactate dehydrogen...


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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>4.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of PKAalpha (1 to 351 residues) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase-lactate dehydrogenase c...


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of FLT-3 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>4.00E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of COT (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
PAK 1/CDC42


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>3.30E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>3.30E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of SRC (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of PLK1 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Protein kinase C, PKC; classical/novel


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of PKC-epsilon (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 10


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of MLK2 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 2-alpha kinase 4


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of GCN2 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 2


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of GCK (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of AURC (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of AURB (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of AURA (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of AKT2 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of AKT1 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Sgk1


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of SGK1 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of ZAP70 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Protein cereblon/Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of NAK (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of IKKi (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Citron Rho-interacting kinase


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of CIT (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50462710
PNG
(CHEMBL4251324)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta (unknown origin)


Bioorg Med Chem Lett 28: 2616-2621 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.043
BindingDB Entry DOI: 10.7270/Q2XP77MH
More data for this
Ligand-Target Pair