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BDBM117003

E3L005164
Internal ID: BDB005164
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005164/BDB005164.sdf
Basic Properties
Compound ID
E3L005164
Internal ID
BDB005164
Molecular formula
C21H22N6O2
Molecular weight
390.447000
Exact mass
390.180424
XLogP
1.6585
TPSA
136.0200
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 740.00000000 nM
1 activity record(s) imported
InChIKey
YIGOVOVHNMDCGU-HNNXBMFYSA-N
SMILES
NC(=O)c1cccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3c2)c1
Aliases
BDBM117003 (preferred) 6-(3-carbamoylphenyl)-4-[[(3S)-piperidin-3-yl]amino]quinazoline-8-carboxamide (source_name) BDBM117003 (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:BDBM117003 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM117003 Open - 10.7270/Q21G0JZX
PubChem CID66764003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005164/BDB005164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005164/BDB005164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005164/BDB005164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005164/BDB005164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005164/BDB005164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM117003 IC50 740 nM Moderate DOI: 10.7270/Q21G0JZX 1