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Pyrimidylpyrrole, 11m

E3L001947
Internal ID: BDB001947
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001947/BDB001947.sdf
Basic Properties
Compound ID
E3L001947
Internal ID
BDB001947
Molecular formula
C26H26ClN5O4
Molecular weight
507.978000
Exact mass
507.167332
XLogP
4.6577
TPSA
121.3900
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
Ki > 200.00000000 nM
1 activity record(s) imported
InChIKey
BATKTFZYDQZCLB-OAQYLSRUSA-N
SMILES
COc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)c1OC
Aliases
BDBM35665 (preferred) Pyrimidylpyrrole, 11m (source_name) BDBM35665 (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:BDBM35665 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35665 Open - 10.1021/jm900630q PMID: 19827834
PubChem CID44482307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001947/BDB001947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001947/BDB001947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001947/BDB001947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001947/BDB001947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001947/BDB001947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM35665 Ki >200 nM Uncertain DOI: 10.1021/jm900630q
PMID: 19827834 		1