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BDBM50198027 CHEMBL3921246

SMILES: CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C

InChI Key: InChIKey=ZJQWORQRPDYKRS-KGQWDEOMSA-N

Data: 6 IC50  8 Kd  1 EC50

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 15 hits for monomerid = 50198027   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/an/a 1.50E+3n/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Binding affinity to human PIK3CG expressed in Escherichia coli BL21 cells incubated for 1 hr by active site directed binding competition assay


Citation and Details
More data for this
Ligand-Target Pair
Phosphatidylinositol-5-phosphate 4-kinase type-2 gamma


(Homo sapiens)
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/an/a 480n/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Binding affinity to human PIP5K2C expressed in Escherichia coli BL21 cells incubated for 1 hr by active site directed binding competition assay


Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A/B


(Homo sapiens (Human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/a>2.50E+4n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase in human HeLa Kyoto cells assessed as effect on distribution of phspho-histone H3 ser10 level incubated for 20 hrs


Citation and Details
More data for this
Ligand-Target Pair
Aurora B/Incenp


(Homo sapiens (Human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/a 150n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of Aurora-B/INCENP (unknown origin) using biotinylated STK2 substrate incubated for 30 mins by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/a 1.70n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human Aurora A kinase (122 to 40 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells using biotinylated STK2 su...


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


(Homo sapiens (human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/an/a 11n/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Binding affinity to human Aurora C kinase expressed in Escherichia coli BL21 cells incubated for 1 hr by active site directed binding competition ass...


Citation and Details
More data for this
Ligand-Target Pair
Death-associated protein kinase 2


(Homo sapiens)
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/an/a 450n/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Binding affinity to human DAPK2 expressed in Escherichia coli BL21 cells incubated for 1 hr by active site directed binding competition assay


Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/a 760n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase autophosphorylation at Thr288 in human HeLa Kyoto cells incubated for 20 hrs


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage colony stimulating factor receptor


(Homo sapiens (human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/an/a 120n/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Binding affinity to auto-inhibited human CSF1R expressed in Escherichia coli BL21 cells incubated for 1 hr by active site directed binding competitio...


Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A/B


(Homo sapiens (Human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/an/a 10n/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Binding affinity to human Aurora B kinase expressed in Escherichia coli BL21 cells incubated for 1 hr by active site directed binding competition ass...


Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/an/a 5n/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Binding affinity to human Aurora A kinase expressed in Escherichia coli BL21 cells incubated for 1 hr by active site directed binding competition ass...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SPS1/STE20-related protein kinase YSK4


(Homo sapiens)
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/an/a 2.90E+3n/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Binding affinity to human YSK4 expressed in Escherichia coli BL21 cells incubated for 1 hr by active site directed binding competition assay


Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human Aurora A kinase (122 to 40 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells using biotinylated STK2 su...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/a 2n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human Aurora A kinase (122 to 40 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells using biotinylated STK2 su...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/an/an/a 6.00E+3n/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase in human HeLa Kyoto cells assessed as induction of defective chromosome alignment during metaphase incubated for 20 hrs


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