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BDBM31855

E3L001521
Internal ID: BDB001521
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001521/BDB001521.sdf
Basic Properties
Compound ID
E3L001521
Internal ID
BDB001521
Molecular formula
C17H16N4O2
Molecular weight
308.341000
Exact mass
308.127326
XLogP
3.6834
TPSA
90.3000
HBA / HBD
6 / 4
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 17000.00000000 nM
1 activity record(s) imported
InChIKey
ZGISWAPMFGULSM-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2ccc(O)cc2)nc(Nc2ccc(O)cc2)n1
Aliases
BDBM31855 (preferred) 4-[[2-[(4-Hydroxyphenyl)amino]-6-methyl-pyrimidin-4-yl]amino]phenol (source_name) BDBM31855 (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:BDBM31855 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31855 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID353592 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2ccc(O)cc2)nc(Nc2ccc(O)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001521/BDB001521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001521/BDB001521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001521/BDB001521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001521/BDB001521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001521/BDB001521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31855 IC50 >17000 nM Low DOI: 10.1021/jm9000314
PMID: 19402633 		1