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BDBM116839

E3L005008
Internal ID: BDB005008
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005008/BDB005008.sdf
Basic Properties
Compound ID
E3L005008
Internal ID
BDB005008
Molecular formula
C20H21N5O3
Molecular weight
379.420000
Exact mass
379.164440
XLogP
3.4702
TPSA
119.2300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
SRNFZCPMRRFGPA-GFCCVEGCSA-N
SMILES
CCOC(=O)Nc1cccc([C@@H](C)Nc2ncnc3c(C(N)=O)cccc23)c1
Aliases
BDBM116839 (preferred) ethyl N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]carbamate (source_name) BDBM116839 (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:BDBM116839 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116839 Open - 10.7270/Q21G0JZX
PubChem CID66762532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Nc1cccc([C@@H](C)Nc2ncnc3c(C(N)=O)cccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005008/BDB005008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005008/BDB005008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005008/BDB005008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005008/BDB005008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005008/BDB005008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116839 IC50 0.6 nM Very high DOI: 10.7270/Q21G0JZX 1