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Bpr-1K871

E3L061294
Internal ID: BDB061294
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061294/BDB061294.sdf
Basic Properties
Compound ID
E3L061294
Internal ID
BDB061294
Molecular formula
C25H28ClN7O2S
Molecular weight
526.066000
Exact mass
525.171372
XLogP
5.3688
TPSA
104.3000
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 5.60000000 nM
4 activity record(s) imported
InChIKey
MMVLETOTGHDVPQ-UHFFFAOYSA-N
SMILES
CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
Aliases
BDBM50579500 (preferred) Bpr-1K871 (source_name) BDBM50579500 (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:BDBM50579500 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579500 Open - 10.1021/acs.jmedchem.1c01006; 10.1016/j.ejmech.2021.113673; 10.7270/Q28W3JD6; 10.7270/Q2TH8SD5 PMID: 34606263; 34303872; 33243532; 37413881
PubChem CID126970666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061294/BDB061294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061294/BDB061294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061294/BDB061294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061294/BDB061294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061294/BDB061294.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50579500 IC50 22 nM High DOI: 10.1021/acs.jmedchem.1c01006
PMID: 34606263 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50579500 IC50 5.6 nM Very high DOI: 10.1016/j.ejmech.2021.113673
PMID: 34303872 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50579500 IC50 6 nM Very high DOI: 10.7270/Q2TH8SD5
PMID: 37413881 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50579500 IC50 22 nM High DOI: 10.7270/Q28W3JD6
PMID: 33243532 		1