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BDBM116506

E3L004719
Internal ID: BDB004719
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004719/BDB004719.sdf
Basic Properties
Compound ID
E3L004719
Internal ID
BDB004719
Molecular formula
C18H17Cl2N5O
Molecular weight
390.274000
Exact mass
389.081016
XLogP
3.4081
TPSA
92.9300
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 540.00000000 nM
1 activity record(s) imported
InChIKey
BYUUFRNHCFTPTI-UHFFFAOYSA-N
SMILES
CNCC(Nc1ncnc2c(C(N)=O)cccc12)c1ccc(Cl)c(Cl)c1
Aliases
BDBM116506 (preferred) 4-[[1-(3,4-Dichlorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116506 (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:BDBM116506 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116506 Open - 10.7270/Q21G0JZX
PubChem CID46869314 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCC(Nc1ncnc2c(C(N)=O)cccc12)c1ccc(Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004719/BDB004719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004719/BDB004719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004719/BDB004719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004719/BDB004719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004719/BDB004719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116506 IC50 540 nM Moderate DOI: 10.7270/Q21G0JZX 1