new BindingDB logo
myBDB logout

BDBM50352318 CHEMBL1822658

SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)Oc4ccc(F)cc4)cc3)nn3cccc23)n[nH]1

InChI Key: InChIKey=MQWHYEKERKXFQY-ZEQRLZLVSA-N

Data: 2 IC50  4 Kd

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 6 hits for monomerid = 50352318   
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/Inner centromere protein


(Homo sapiens (Human))
BDBM50352318
PNG
(CHEMBL1822658)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)Oc4ccc(F)cc4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C28H27FN8O3S/c1-17-13-25(34-33-17)31-27-22-3-2-12-37(22)35-28(32-27)41-21-10-6-19(7-11-21)30-26(39)16-36-14-23(38)24(15-36)40-20-8-4-18(29)5-9-20/h2-13,23-24,38H,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t23-,24-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 8n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora B kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50352318
PNG
(CHEMBL1822658)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)Oc4ccc(F)cc4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C28H27FN8O3S/c1-17-13-25(34-33-17)31-27-22-3-2-12-37(22)35-28(32-27)41-21-10-6-19(7-11-21)30-26(39)16-36-14-23(38)24(15-36)40-20-8-4-18(29)5-9-20/h2-13,23-24,38H,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t23-,24-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 44n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells


Bioorg Med Chem Lett 21: 5296-300 (2011)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352318
PNG
(CHEMBL1822658)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)Oc4ccc(F)cc4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C28H27FN8O3S/c1-17-13-25(34-33-17)31-27-22-3-2-12-37(22)35-28(32-27)41-21-10-6-19(7-11-21)30-26(39)16-36-14-23(38)24(15-36)40-20-8-4-18(29)5-9-20/h2-13,23-24,38H,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t23-,24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 15n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50352318
PNG
(CHEMBL1822658)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)Oc4ccc(F)cc4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C28H27FN8O3S/c1-17-13-25(34-33-17)31-27-22-3-2-12-37(22)35-28(32-27)41-21-10-6-19(7-11-21)30-26(39)16-36-14-23(38)24(15-36)40-20-8-4-18(29)5-9-20/h2-13,23-24,38H,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t23-,24-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 8n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora kinase B catalytic domain by competition binding assay


J Med Chem 55: 3250-60 (2012)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352318
PNG
(CHEMBL1822658)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)Oc4ccc(F)cc4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C28H27FN8O3S/c1-17-13-25(34-33-17)31-27-22-3-2-12-37(22)35-28(32-27)41-21-10-6-19(7-11-21)30-26(39)16-36-14-23(38)24(15-36)40-20-8-4-18(29)5-9-20/h2-13,23-24,38H,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t23-,24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 15n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50352318
PNG
(CHEMBL1822658)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)Oc4ccc(F)cc4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C28H27FN8O3S/c1-17-13-25(34-33-17)31-27-22-3-2-12-37(22)35-28(32-27)41-21-10-6-19(7-11-21)30-26(39)16-36-14-23(38)24(15-36)40-20-8-4-18(29)5-9-20/h2-13,23-24,38H,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t23-,24-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 44n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA


J Med Chem 55: 3250-60 (2012)

More data for this
Ligand-Target Pair