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BDBM50446428 CHEMBL3109939

SMILES: Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)C(=O)N3CCS(=O)(=O)CC3)cc2n1C(=O)OC(C)(C)C

InChI Key: InChIKey=PMCMCUYADWVHJI-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 = 50446428   
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
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50446428
PNG
(CHEMBL3109939)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)C(=O)N3CCS(=O)(=O)CC3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C27H29ClN6O5S/c1-27(2,3)39-26(36)34-22(19-15-30-32(4)16-19)12-18-14-29-24(13-23(18)34)31-21-6-5-17(11-20(21)28)25(35)33-7-9-40(37,38)10-8-33/h5-6,11-16H,7-10H2,1-4H3,(H,29,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.30E+4n/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 by fluorescence assay


J Med Chem 56: 10045-65 (2013)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM50446428
PNG
(CHEMBL3109939)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)C(=O)N3CCS(=O)(=O)CC3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C27H29ClN6O5S/c1-27(2,3)39-26(36)34-22(19-15-30-32(4)16-19)12-18-14-29-24(13-23(18)34)31-21-6-5-17(11-20(21)28)25(35)33-7-9-40(37,38)10-8-33/h5-6,11-16H,7-10H2,1-4H3,(H,29,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 750n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay


J Med Chem 56: 10045-65 (2013)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446428
PNG
(CHEMBL3109939)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)C(=O)N3CCS(=O)(=O)CC3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C27H29ClN6O5S/c1-27(2,3)39-26(36)34-22(19-15-30-32(4)16-19)12-18-14-29-24(13-23(18)34)31-21-6-5-17(11-20(21)28)25(35)33-7-9-40(37,38)10-8-33/h5-6,11-16H,7-10H2,1-4H3,(H,29,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446428
PNG
(CHEMBL3109939)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)C(=O)N3CCS(=O)(=O)CC3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C27H29ClN6O5S/c1-27(2,3)39-26(36)34-22(19-15-30-32(4)16-19)12-18-14-29-24(13-23(18)34)31-21-6-5-17(11-20(21)28)25(35)33-7-9-40(37,38)10-8-33/h5-6,11-16H,7-10H2,1-4H3,(H,29,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 860n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132


J Med Chem 56: 10045-65 (2013)

More data for this
Ligand-Target Pair