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BDBM50193017

E3L047994
Internal ID: BDB047994
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047994/BDB047994.sdf
Basic Properties
Compound ID
E3L047994
Internal ID
BDB047994
Molecular formula
C19H18N6O3S
Molecular weight
410.459000
Exact mass
410.116109
XLogP
2.2255
TPSA
121.5200
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
KCMYPBPMTXEKNF-UHFFFAOYSA-N
SMILES
CN1C(=O)c2ccccc2N(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21
Aliases
BDBM50193017 (preferred) 3-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (source_name) BDBM50193017 (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:BDBM50193017 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193017 Open - 10.7270/Q20868G7; 10.1021/acsmedchemlett.6b00209 PMID: 27774127
PubChem CID118684133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)c2ccccc2N(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047994/BDB047994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047994/BDB047994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047994/BDB047994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047994/BDB047994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047994/BDB047994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50193017 IC50 2.1 nM Very high DOI: 10.1021/acsmedchemlett.6b00209
PMID: 27774127 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50193017 IC50 2 nM Very high DOI: 10.7270/Q20868G7 1