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BDBM50193030

E3L047999
Internal ID: BDB047999
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047999/BDB047999.sdf
Basic Properties
Compound ID
E3L047999
Internal ID
BDB047999
Molecular formula
C20H20N6O3S
Molecular weight
424.486000
Exact mass
424.131759
XLogP
2.5339
TPSA
121.5200
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
VHNNKJCKILGDNA-UHFFFAOYSA-N
SMILES
Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1N2C
Aliases
BDBM50193030 (preferred) 4-[(5,8,11-Trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (source_name) BDBM50193030 (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:BDBM50193030 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193030 Open - 10.7270/Q20868G7; 10.1021/acsmedchemlett.6b00209 PMID: 27774127
PubChem CID90431726 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047999/BDB047999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047999/BDB047999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047999/BDB047999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047999/BDB047999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047999/BDB047999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50193030 IC50 16 nM High DOI: 10.1021/acsmedchemlett.6b00209
PMID: 27774127 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50193030 IC50 16 nM High DOI: 10.7270/Q20868G7 1