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BDBM116330

E3L004546
Internal ID: BDB004546
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004546/BDB004546.sdf
Basic Properties
Compound ID
E3L004546
Internal ID
BDB004546
Molecular formula
C16H18N4O3
Molecular weight
314.345000
Exact mass
314.137890
XLogP
1.1958
TPSA
117.3400
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
TZPWXDOJVQBJHE-VIFPVBQESA-N
SMILES
NC(=O)c1cccc2c(N[C@H]3CCCNC3)c(C(=O)O)cnc12
Aliases
BDBM116330 (preferred) 8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid (source_name) BDBM116330 (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:BDBM116330 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116330 Open - 10.7270/Q21G0JZX
PubChem CID66763911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(N[C@H]3CCCNC3)c(C(=O)O)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004546/BDB004546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004546/BDB004546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004546/BDB004546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004546/BDB004546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004546/BDB004546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116330 IC50 1300 nM Low DOI: 10.7270/Q21G0JZX 1