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BDBM50053235

E3L044993
Internal ID: BDB044993
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044993/BDB044993.sdf
Basic Properties
Compound ID
E3L044993
Internal ID
BDB044993
Molecular formula
C20H20ClN5O2S
Molecular weight
429.933000
Exact mass
429.102624
XLogP
3.9588
TPSA
94.8300
HBA / HBD
6 / 4
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 328.00000000 nM
1 activity record(s) imported
InChIKey
NTXWXFSAJRMWNA-JTQLQIEISA-N
SMILES
COc1ccc2[nH]c(-c3c(N[C@H]4CCCNC4)c4cc(Cl)sc4[nH]c3=O)nc2c1
Aliases
BDBM50053235 (preferred) 2-chloro-5-(6-methoxy-1H-benzimidazol-2-yl)-4-[[(3S)-piperidin-3-yl]amino]-7H-thieno[2,3-b]pyridin-6-one (source_name) BDBM50053235 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50053235 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053235 Open - 10.1016/j.bmc.2014.06.044 PMID: 25042558
PubChem CID136087134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2[nH]c(-c3c(N[C@H]4CCCNC4)c4cc(Cl)sc4[nH]c3=O)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044993/BDB044993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044993/BDB044993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044993/BDB044993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044993/BDB044993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044993/BDB044993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50053235 IC50 328 nM Moderate DOI: 10.1016/j.bmc.2014.06.044
PMID: 25042558 		1