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BDBM50059435 CHEMBL3393498

SMILES: CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1

InChI Key: InChIKey=YXMQIWJYPNBZJS-QFIPXVFZSA-N

Data: 1 KI  3 IC50

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 4 hits for monomerid = 50059435   
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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1
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PC sid
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Article
PubMed
990n/an/an/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 in liver microsomes by mechanism based inhibition assay


J Med Chem 58: 362-75 (2015)

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


(Homo sapiens (human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1
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Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scin...


J Med Chem 58: 362-75 (2015)

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


(Homo sapiens (human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1
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PubMed
n/an/a 3n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of poly-histidine tagged full length recombinant aurora C (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scin...


J Med Chem 58: 362-75 (2015)

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


(Homo sapiens (Human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scin...


J Med Chem 58: 362-75 (2015)

More data for this
Ligand-Target Pair