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BDBM50193024

E3L047997
Internal ID: BDB047997
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047997/BDB047997.sdf
Basic Properties
Compound ID
E3L047997
Internal ID
BDB047997
Molecular formula
C27H29N7O4S
Molecular weight
547.641000
Exact mass
547.200173
XLogP
2.9054
TPSA
119.0500
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
VBIFOMKCIFTINW-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)CC1
Aliases
BDBM50193024 (preferred) 5,8,11-Trimethyl-2-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (source_name) BDBM50193024 (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:BDBM50193024 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193024 Open - 10.1021/acsmedchemlett.6b00209 PMID: 27774127
PubChem CID132005229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047997/BDB047997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047997/BDB047997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047997/BDB047997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047997/BDB047997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047997/BDB047997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50193024 IC50 23 nM High DOI: 10.1021/acsmedchemlett.6b00209
PMID: 27774127 		1