< Back to small molecule database

BDBM50193016

E3L047993
Internal ID: BDB047993
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047993/BDB047993.sdf
Basic Properties
Compound ID
E3L047993
Internal ID
BDB047993
Molecular formula
C28H31N7O4S
Molecular weight
561.668000
Exact mass
561.215823
XLogP
3.3418
TPSA
127.8400
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 350.00000000 nM
2 activity record(s) imported
InChIKey
MMNDBWXSYKZKAE-UHFFFAOYSA-N
SMILES
C=CC(=O)NC1CCN(S(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1
Aliases
BDBM50193016 (preferred) N-[1-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide (source_name) BDBM50193016 (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:BDBM50193016 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193016 Open - 10.7270/Q20868G7; 10.1021/acsmedchemlett.6b00209 PMID: 27774127
PubChem CID132005323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)NC1CCN(S(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047993/BDB047993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047993/BDB047993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047993/BDB047993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047993/BDB047993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047993/BDB047993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50193016 IC50 350 nM Moderate DOI: 10.1021/acsmedchemlett.6b00209
PMID: 27774127 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50193016 IC50 355 nM Moderate DOI: 10.7270/Q20868G7 1