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Pyrimidylpyrrole, 11k

E3L001945
Internal ID: BDB001945
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001945/BDB001945.sdf
Basic Properties
Compound ID
E3L001945
Internal ID
BDB001945
Molecular formula
C25H20ClF2N5O4
Molecular weight
527.915000
Exact mass
527.117188
XLogP
4.9620
TPSA
121.3900
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Ki > 800.00000000 nM
1 activity record(s) imported
InChIKey
YUPWBUPSOSSVKV-LJQANCHMSA-N
SMILES
Cc1cnc(Nc2cccc3c2OC(F)(F)O3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
Aliases
BDBM35663 (preferred) Pyrimidylpyrrole, 11k (source_name) BDBM35663 (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:BDBM35663 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35663 Open - 10.1021/jm900630q PMID: 19827834
PubChem CID44482306 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(Nc2cccc3c2OC(F)(F)O3)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/BDB001945/BDB001945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001945/BDB001945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001945/BDB001945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001945/BDB001945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001945/BDB001945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM35663 Ki >800 nM Uncertain DOI: 10.1021/jm900630q
PMID: 19827834 		1