< Back to small molecule database

BDBM16005

E3L000228
Internal ID: BDB000228
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000228/BDB000228.sdf
Basic Properties
Compound ID
E3L000228
Internal ID
BDB000228
Molecular formula
C21H21N5O3
Molecular weight
391.431000
Exact mass
391.164440
XLogP
3.4986
TPSA
99.6100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 58.00000000 nM
2 activity record(s) imported
InChIKey
CQEYCBQCCXTCKH-UHFFFAOYSA-N
SMILES
O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
Aliases
BDBM16005 (preferred) N4-(2-carboxyphenyl)-N2-(4-morpholinophenyl)pyrimidine-2,4-diamine (source_name) BDBM16005 (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:BDBM16005 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM16005 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID23647263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000228/BDB000228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000228/BDB000228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000228/BDB000228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000228/BDB000228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000228/BDB000228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM16005 IC50 58 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM16005 IC50 58 nM High DOI: 10.7270/Q2J1020R 1