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BDBM209963

E3L008527
Internal ID: BDB008527
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008527/BDB008527.sdf
Basic Properties
Compound ID
E3L008527
Internal ID
BDB008527
Molecular formula
C23H24F3N5O
Molecular weight
443.473000
Exact mass
443.193295
XLogP
5.1434
TPSA
96.0900
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 6250.00000000 nM
2 activity record(s) imported
InChIKey
PWACBZDYPNSVHR-UHFFFAOYSA-N
SMILES
NC(O)C1CCC(c2cccc(Nc3nccc(Nc4cccc(C(F)(F)F)c4)n3)c2)C1
Aliases
BDBM209963 (preferred) Amino-[3-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]cyclopentyl]methanol (source_name) BDBM209963 (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:BDBM209963 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209963 Open - 10.7270/Q2J1020R
PubChem CID124081226 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(O)C1CCC(c2cccc(Nc3nccc(Nc4cccc(C(F)(F)F)c4)n3)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008527/BDB008527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008527/BDB008527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008527/BDB008527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008527/BDB008527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008527/BDB008527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209963 IC50 23000 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209963 IC50 6250 nM Low DOI: 10.7270/Q2J1020R 1