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Pyrimidylpyrrole, 9d

E3L001929
Internal ID: BDB001929
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001929/BDB001929.sdf
Basic Properties
Compound ID
E3L001929
Internal ID
BDB001929
Molecular formula
C24H22FN5O2
Molecular weight
431.471000
Exact mass
431.175753
XLogP
4.1262
TPSA
102.9300
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
JBFYCFLBEYQHNC-OAQYLSRUSA-N
SMILES
Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
Aliases
BDBM35645 (preferred) Pyrimidylpyrrole, 9d (source_name) BDBM35645 (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:BDBM35645 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35645 Open - 10.1021/jm900630q PMID: 19827834
PubChem CID44481769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001929/BDB001929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001929/BDB001929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001929/BDB001929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001929/BDB001929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001929/BDB001929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM35645 Ki 160 nM Moderate DOI: 10.1021/jm900630q
PMID: 19827834 		1