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4-[[(3S)-piperidin-3-yl]amino]quinazoline-8-carboxamide

E3L004543
Internal ID: BDB004543
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004543/BDB004543.sdf
Basic Properties
Compound ID
E3L004543
Internal ID
BDB004543
Molecular formula
C14H17N5O
Molecular weight
271.324000
Exact mass
271.143310
XLogP
0.8926
TPSA
92.9300
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 4300.00000000 nM
1 activity record(s) imported
InChIKey
KSEOCBPOIBIESZ-VIFPVBQESA-N
SMILES
NC(=O)c1cccc2c(N[C@H]3CCCNC3)ncnc12
Aliases
BDBM116327 (preferred) 4-[[(3S)-piperidin-3-yl]amino]quinazoline-8-carboxamide (source_name) BDBM116327 (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:BDBM116327 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116327 Open - 10.7270/Q21G0JZX
PubChem CID66762544 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)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004543/BDB004543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004543/BDB004543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004543/BDB004543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004543/BDB004543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004543/BDB004543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116327 IC50 4300 nM Low DOI: 10.7270/Q21G0JZX 1