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BDBM50097128

E3L045683
Internal ID: BDB045683
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045683/BDB045683.sdf
Basic Properties
Compound ID
E3L045683
Internal ID
BDB045683
Molecular formula
C20H21ClN8
Molecular weight
408.897000
Exact mass
408.157770
XLogP
4.3769
TPSA
98.4100
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 5
Activity summary
Ki unknown 5.30000000 nM
1 activity record(s) imported
InChIKey
LXAVLHJMLKIDME-UHFFFAOYSA-N
SMILES
CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
Aliases
BDBM50097128 (preferred) 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine (source_name) BDBM50097128 (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:BDBM50097128 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50097128 Open - 10.1021/acs.jmedchem.5b00572 PMID: 26030457
PubChem CID122178561 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045683/BDB045683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045683/BDB045683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045683/BDB045683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045683/BDB045683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045683/BDB045683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50097128 Ki 5.3 nM Very high DOI: 10.1021/acs.jmedchem.5b00572
PMID: 26030457 		1