< Back to small molecule database

Biib-091

E3L014307
Internal ID: BDB014307
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB014307/BDB014307.sdf
Basic Properties
Compound ID
E3L014307
Internal ID
BDB014307
Molecular formula
C28H34N10O2
Molecular weight
542.648000
Exact mass
542.286620
XLogP
3.0428
TPSA
127.9100
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
Kd unknown 660.00000000 nM
1 activity record(s) imported
InChIKey
JSAQBOQCZJHWMA-XMMPIXPASA-N
SMILES
Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
Aliases
BDBM324284 (preferred) Biib-091 (source_name) BDBM324284 (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:BDBM324284 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM324284 Open - 10.1021/acs.jmedchem.1c00926 PMID: 34734694
PubChem CID135355941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014307/BDB014307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014307/BDB014307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014307/BDB014307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014307/BDB014307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014307/BDB014307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM324284 Kd 660 nM Moderate DOI: 10.1021/acs.jmedchem.1c00926
PMID: 34734694 		1