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BDBM12987

E3L000142
Internal ID: BDB000142
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000142/BDB000142.sdf
Basic Properties
Compound ID
E3L000142
Internal ID
BDB000142
Molecular formula
C26H30N6O3
Molecular weight
474.565000
Exact mass
474.237939
XLogP
2.6437
TPSA
93.8000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 354.00000000 nM
2 activity record(s) imported
InChIKey
XKFTZKGMDDZMJI-QHCPKHFHSA-N
SMILES
CO[C@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
Aliases
BDBM12987 (preferred) 4-(4-Methyl-1-piperazinyl)-N-[1,4,5,6-tetrahydro-5-[(2S)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3-yl]benzamide (source_name) BDBM12987 (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:BDBM12987 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12987 Open - 10.1021/jm060897w; 10.1021/jm8012129 PMID: 17125279; 19320489
PubChem CID11994441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000142/BDB000142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000142/BDB000142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000142/BDB000142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000142/BDB000142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000142/BDB000142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12987 IC50 354 nM Moderate DOI: 10.1021/jm060897w
PMID: 17125279 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12987 IC50 354 nM Moderate DOI: 10.1021/jm8012129
PMID: 19320489 		1