< Back to small molecule database

BDBM116811

E3L004980
Internal ID: BDB004980
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004980/BDB004980.sdf
Basic Properties
Compound ID
E3L004980
Internal ID
BDB004980
Molecular formula
C21H19F2N5O2
Molecular weight
411.412000
Exact mass
411.150681
XLogP
3.4955
TPSA
110.0000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 0.04000000 nM
1 activity record(s) imported
InChIKey
VQTZMSIOEYJERT-ZVDHGWRTSA-N
SMILES
C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2CC2(F)F)c1
Aliases
BDBM116811 (preferred) 4-[[(1R)-1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116811 (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:BDBM116811 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116811 Open - 10.7270/Q21G0JZX
PubChem CID66763201 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)C2CC2(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004980/BDB004980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004980/BDB004980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004980/BDB004980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004980/BDB004980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004980/BDB004980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116811 IC50 0.04 nM Very high DOI: 10.7270/Q21G0JZX 1