< Back to small molecule database

BDBM116367

E3L004583
Internal ID: BDB004583
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004583/BDB004583.sdf
Basic Properties
Compound ID
E3L004583
Internal ID
BDB004583
Molecular formula
C17H14N4O3
Molecular weight
322.324000
Exact mass
322.106590
XLogP
1.9665
TPSA
118.2000
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 5200.00000000 nM
1 activity record(s) imported
InChIKey
QDBRQQRJXNTUQB-ZDUSSCGKSA-N
SMILES
NC(=O)c1cccc2c(N[C@H](C(=O)O)c3ccccc3)ncnc12
Aliases
BDBM116367 (preferred) (2S)-2-[(8-carbamoylquinazolin-4-yl)amino]-2-phenylacetic acid (source_name) BDBM116367 (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:BDBM116367 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116367 Open - 10.7270/Q21G0JZX
PubChem CID66763262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(N[C@H](C(=O)O)c3ccccc3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004583/BDB004583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004583/BDB004583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004583/BDB004583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004583/BDB004583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004583/BDB004583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116367 IC50 5200 nM Low DOI: 10.7270/Q21G0JZX 1