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BDBM116768

E3L004940
Internal ID: BDB004940
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004940/BDB004940.sdf
Basic Properties
Compound ID
E3L004940
Internal ID
BDB004940
Molecular formula
C29H30N6O2
Molecular weight
494.599000
Exact mass
494.243024
XLogP
4.7499
TPSA
113.2400
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 4.40000000 nM
1 activity record(s) imported
InChIKey
QHLGSHJIJSOCMR-LJQANCHMSA-N
SMILES
C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(CN3CCCC3)cc2)c1
Aliases
BDBM116768 (preferred) 4-[[(1R)-1-[3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116768 (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:BDBM116768 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116768 Open - 10.7270/Q21G0JZX
PubChem CID66763936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(CN3CCCC3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004940/BDB004940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004940/BDB004940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004940/BDB004940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004940/BDB004940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004940/BDB004940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116768 IC50 4.4 nM Very high DOI: 10.7270/Q21G0JZX 1