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BDBM50446463

E3L056605
Internal ID: BDB056605
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056605/BDB056605.sdf
Basic Properties
Compound ID
E3L056605
Internal ID
BDB056605
Molecular formula
C24H25ClN6O2
Molecular weight
464.957000
Exact mass
464.172752
XLogP
4.6114
TPSA
88.0700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
QNPBNNMOSUDLRV-UHFFFAOYSA-N
SMILES
COC1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1
Aliases
BDBM50446463 (preferred) [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(4-methoxypiperidin-1-yl)methanone (source_name) BDBM50446463 (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:BDBM50446463 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446463 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID68290875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056605/BDB056605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056605/BDB056605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056605/BDB056605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056605/BDB056605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056605/BDB056605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446463 IC50 >100000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1