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Bemcentinib

E3L047374
Internal ID: BDB047374
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047374/BDB047374.sdf
Basic Properties
Compound ID
E3L047374
Internal ID
BDB047374
Molecular formula
C30H34N8
Molecular weight
506.658000
Exact mass
506.290643
XLogP
4.8820
TPSA
97.7800
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
KXMZDGSRSGHMMK-VWLOTQADSA-N
SMILES
Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
Aliases
BDBM50172079 (preferred) Bemcentinib (source_name) BDBM50172079 (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:BDBM50172079 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172079 Open - 10.1021/acs.jmedchem.7b01605 PMID: 29466002
PubChem CID46215462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047374/BDB047374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047374/BDB047374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047374/BDB047374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047374/BDB047374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047374/BDB047374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50172079 IC50 26 nM High DOI: 10.1021/acs.jmedchem.7b01605
PMID: 29466002 		1