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BDBM50446430

E3L056572
Internal ID: BDB056572
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056572/BDB056572.sdf
Basic Properties
Compound ID
E3L056572
Internal ID
BDB056572
Molecular formula
C25H28ClN7O
Molecular weight
478.000000
Exact mass
477.204386
XLogP
4.5266
TPSA
82.0800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
BZVPRPREGRBRHR-UHFFFAOYSA-N
SMILES
CN(C)C1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1
Aliases
BDBM50446430 (preferred) [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone (source_name) BDBM50446430 (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:BDBM50446430 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446430 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID68291184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C1CCN(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/BDB056572/BDB056572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056572/BDB056572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056572/BDB056572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056572/BDB056572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056572/BDB056572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446430 IC50 >100000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1