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BDBM50443501 CHEMBL3085798

SMILES: Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4nc([nH]c34)-c3cn(C)nc3C)cc2)on1

InChI Key: InChIKey=AFWWHBTVEBALQB-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50443501   
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
Aurora kinase B


(Homo sapiens (Human))
BDBM50443501
PNG
(CHEMBL3085798)
Show SMILES Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4nc([nH]c34)-c3cn(C)nc3C)cc2)on1
Show InChI InChI=1S/C22H18ClN7O3/c1-11-8-17(33-29-11)25-22(31)13-4-6-14(7-5-13)32-19-16(23)9-24-21-18(19)26-20(27-21)15-10-30(3)28-12(15)2/h4-10H,1-3H3,(H,25,31)(H,24,26,27)
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PC sid
UniChem
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PubMed
n/an/a 4.93E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal Myc tagged aurora-B-mediated histone H3 phosphorylation at S10 in human HCT116 cells after 2 hrs


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443501
PNG
(CHEMBL3085798)
Show SMILES Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4nc([nH]c34)-c3cn(C)nc3C)cc2)on1
Show InChI InChI=1S/C22H18ClN7O3/c1-11-8-17(33-29-11)25-22(31)13-4-6-14(7-5-13)32-19-16(23)9-24-21-18(19)26-20(27-21)15-10-30(3)28-12(15)2/h4-10H,1-3H3,(H,25,31)(H,24,26,27)
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n/an/a 71n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50443501
PNG
(CHEMBL3085798)
Show SMILES Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4nc([nH]c34)-c3cn(C)nc3C)cc2)on1
Show InChI InChI=1S/C22H18ClN7O3/c1-11-8-17(33-29-11)25-22(31)13-4-6-14(7-5-13)32-19-16(23)9-24-21-18(19)26-20(27-21)15-10-30(3)28-12(15)2/h4-10H,1-3H3,(H,25,31)(H,24,26,27)
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PC sid
UniChem
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n/an/a 693n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443501
PNG
(CHEMBL3085798)
Show SMILES Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4nc([nH]c34)-c3cn(C)nc3C)cc2)on1
Show InChI InChI=1S/C22H18ClN7O3/c1-11-8-17(33-29-11)25-22(31)13-4-6-14(7-5-13)32-19-16(23)9-24-21-18(19)26-20(27-21)15-10-30(3)28-12(15)2/h4-10H,1-3H3,(H,25,31)(H,24,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 95n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HCT116 cells after 2 hrs


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair