< Back to small molecule database

BDBM50316483

E3L052327
Internal ID: BDB052327
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052327/BDB052327.sdf
Basic Properties
Compound ID
E3L052327
Internal ID
BDB052327
Molecular formula
C33H37N9O2
Molecular weight
591.720000
Exact mass
591.307021
XLogP
4.7345
TPSA
123.2100
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 203.00000000 nM
1 activity record(s) imported
InChIKey
PCWVNRZWJPOOHP-UHFFFAOYSA-N
SMILES
CCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
Aliases
BDBM50316483 (preferred) 4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1Hpyrazol-4-yl]-N-[2-(4-methyl-1-piperazinyl)ethyl]-1H-pyrrolo-[2,3-b]pyridine-2-carboxamide (source_name) BDBM50316483 (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:BDBM50316483 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316483 Open - 10.1021/jm901870q PMID: 20420387
PubChem CID46236769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052327/BDB052327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052327/BDB052327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052327/BDB052327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052327/BDB052327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052327/BDB052327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50316483 IC50 203 nM Moderate DOI: 10.1021/jm901870q
PMID: 20420387 		1