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BDBM50389252

E3L054887
Internal ID: BDB054887
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054887/BDB054887.sdf
Basic Properties
Compound ID
E3L054887
Internal ID
BDB054887
Molecular formula
C21H19N7O2
Molecular weight
401.430000
Exact mass
401.160023
XLogP
3.5162
TPSA
126.4400
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 171.00000000 nM
1 activity record(s) imported
InChIKey
GVHVALQJSOXQPV-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(=O)Nc2ccc(NC(=O)c3ccn4ncnc(N)c34)cc2)c1
Aliases
BDBM50389252 (preferred) 4-amino-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (source_name) BDBM50389252 (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:BDBM50389252 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389252 Open - 10.1016/j.bmcl.2012.05.125 PMID: 22727637
PubChem CID44520407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(NC(=O)Nc2ccc(NC(=O)c3ccn4ncnc(N)c34)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054887/BDB054887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054887/BDB054887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054887/BDB054887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054887/BDB054887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054887/BDB054887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389252 IC50 171 nM Moderate DOI: 10.1016/j.bmcl.2012.05.125
PMID: 22727637 		1