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BDBM209948

E3L008512
Internal ID: BDB008512
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008512/BDB008512.sdf
Basic Properties
Compound ID
E3L008512
Internal ID
BDB008512
Molecular formula
C17H16ClN5O
Molecular weight
341.802000
Exact mass
341.104338
XLogP
3.5668
TPSA
96.0900
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
CLAOLCARQLQZER-UHFFFAOYSA-N
SMILES
NC(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Aliases
BDBM209948 (preferred) Amino-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]methanol (source_name) BDBM209948 (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:BDBM209948 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209948 Open - 10.7270/Q2J1020R
PubChem CID124081218 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008512/BDB008512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008512/BDB008512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008512/BDB008512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008512/BDB008512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008512/BDB008512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209948 IC50 30 nM High DOI: 10.7270/Q2J1020R 1