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BDBM116812

E3L004981
Internal ID: BDB004981
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004981/BDB004981.sdf
Basic Properties
Compound ID
E3L004981
Internal ID
BDB004981
Molecular formula
C25H27N7O3
Molecular weight
473.537000
Exact mass
473.217538
XLogP
2.9678
TPSA
162.0700
HBA / HBD
8 / 6
Rotatable bonds
10
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 0.10000000 nM
1 activity record(s) imported
InChIKey
NYBHCJRGCVHVFH-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NC(CCO)c3cccc(NC(O)c4cc(C5CC5)n[nH]4)c3)ncnc12
Aliases
BDBM116812 (preferred) 4-[[1-[3-[[(5-cyclopropyl-1H-pyrazol-3-yl)-hydroxymethyl]amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide (source_name) BDBM116812 (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:BDBM116812 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116812 Open - 10.7270/Q21G0JZX
PubChem CID68078794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NC(CCO)c3cccc(NC(O)c4cc(C5CC5)n[nH]4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004981/BDB004981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004981/BDB004981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004981/BDB004981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004981/BDB004981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004981/BDB004981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116812 IC50 0.1 nM Very high DOI: 10.7270/Q21G0JZX 1