< Back to small molecule database

BDBM116879

E3L005048
Internal ID: BDB005048
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005048/BDB005048.sdf
Basic Properties
Compound ID
E3L005048
Internal ID
BDB005048
Molecular formula
C24H23N7O2
Molecular weight
441.495000
Exact mass
441.191323
XLogP
3.1152
TPSA
142.1700
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 4.20000000 nM
1 activity record(s) imported
InChIKey
MVVLRGOQAYKEMN-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCC3CC=CC(=NC(O)c4c[nH]c5ncccc45)C3)ncnc12
Aliases
BDBM116879 (preferred) 4-[[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]iminocyclohex-3-en-1-yl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116879 (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:BDBM116879 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116879 Open - 10.7270/Q21G0JZX
PubChem CID123602818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCC3CC=CC(=NC(O)c4c[nH]c5ncccc45)C3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005048/BDB005048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005048/BDB005048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005048/BDB005048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005048/BDB005048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005048/BDB005048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116879 IC50 4.2 nM Very high DOI: 10.7270/Q21G0JZX 1