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BDBM106152

E3L004409
Internal ID: BDB004409
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004409/BDB004409.sdf
Basic Properties
Compound ID
E3L004409
Internal ID
BDB004409
Molecular formula
C20H19N5O3S
Molecular weight
409.471000
Exact mass
409.120860
XLogP
2.8305
TPSA
108.6300
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RCVIFGTXCWQDHC-UHFFFAOYSA-N
SMILES
CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ccc21
Aliases
BDBM106152 (preferred) 4-[(5,11-Dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (source_name) BDBM106152 (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:BDBM106152 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM106152 Open - 10.7270/Q2JD4TX8
PubChem CID118279322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004409/BDB004409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004409/BDB004409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004409/BDB004409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004409/BDB004409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004409/BDB004409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM106152 IC50 >10000 nM Low DOI: 10.7270/Q2JD4TX8 1