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BDBM12984

E3L000140
Internal ID: BDB000140
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000140/BDB000140.sdf
Basic Properties
Compound ID
E3L000140
Internal ID
BDB000140
Molecular formula
C26H30N6O2
Molecular weight
458.566000
Exact mass
458.243024
XLogP
3.0597
TPSA
84.5700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
CAQRLZFEWBTCCO-GOSISDBHSA-N
SMILES
C[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
Aliases
BDBM12984 (preferred) 4-(4-methylpiperazin-1-yl)-N-{5-[(2R)-2-phenylpropanoyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide (source_name) BDBM12984 (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:BDBM12984 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12984 Open - 10.1021/jm060897w; 10.1021/jm8012129 PMID: 17125279; 19320489
PubChem CID11487958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000140/BDB000140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000140/BDB000140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000140/BDB000140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000140/BDB000140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000140/BDB000140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12984 IC50 24 nM High DOI: 10.1021/jm060897w
PMID: 17125279 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12984 IC50 24 nM High DOI: 10.1021/jm8012129
PMID: 19320489 		1