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BDBM35657

E3L001939
Internal ID: BDB001939
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001939/BDB001939.sdf
Basic Properties
Compound ID
E3L001939
Internal ID
BDB001939
Molecular formula
C24H20Cl2FN5O2
Molecular weight
500.361000
Exact mass
499.097808
XLogP
5.4330
TPSA
102.9300
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 540.00000000 nM
1 activity record(s) imported
InChIKey
WUTVMXLIGHTZJC-OAQYLSRUSA-N
SMILES
Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
Aliases
BDBM35657 (preferred) 4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide (source_name) BDBM35657 (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:BDBM35657 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35657 Open - 10.1021/jm900630q PMID: 19827834
PubChem CID11634725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001939/BDB001939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001939/BDB001939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001939/BDB001939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001939/BDB001939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001939/BDB001939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM35657 Ki 540 nM Moderate DOI: 10.1021/jm900630q
PMID: 19827834 		1