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BDBM50421257 CHEMBL2087875

SMILES: C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1

InChI Key: InChIKey=ZJLXSIPWULUCRJ-UHFFFAOYSA-N

Data: 5 KI  2 IC50

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 7 hits for monomerid = 50421257   
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
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421257
PNG
(CHEMBL2087875)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50421257
PNG
(CHEMBL2087875)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
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6.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50421257
PNG
(CHEMBL2087875)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
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138n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50421257
PNG
(CHEMBL2087875)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
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200n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of TIE2


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50421257
PNG
(CHEMBL2087875)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
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380n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Activated CDC42 kinase 1


(Mus musculus)
BDBM50421257
PNG
(CHEMBL2087875)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
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n/an/a 10n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421257
PNG
(CHEMBL2087875)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
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n/an/a 10n/an/an/an/an/an/a



OSI Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of ACK1 (unknown origin) by cellular mechanistic assay


Bioorg Med Chem Lett 23: 979-84 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.042
BindingDB Entry DOI: 10.7270/Q2348MQT
More data for this
Ligand-Target Pair