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Pyrimidylpyrrole, 11a

E3L001935
Internal ID: BDB001935
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001935/BDB001935.sdf
Basic Properties
Compound ID
E3L001935
Internal ID
BDB001935
Molecular formula
C25H24ClN5O2
Molecular weight
461.953000
Exact mass
461.161853
XLogP
4.9489
TPSA
102.9300
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
AKWQKQSOQHKIRO-JOCHJYFZSA-N
SMILES
Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
Aliases
BDBM35653 (preferred) Pyrimidylpyrrole, 11a (source_name) BDBM35653 (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:BDBM35653 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35653 Open - 10.1021/jm900630q PMID: 19827834
PubChem CID44482039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001935/BDB001935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001935/BDB001935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001935/BDB001935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001935/BDB001935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001935/BDB001935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM35653 Ki 400 nM Moderate DOI: 10.1021/jm900630q
PMID: 19827834 		1