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BDBM50307987

E3L051748
Internal ID: BDB051748
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051748/BDB051748.sdf
Basic Properties
Compound ID
E3L051748
Internal ID
BDB051748
Molecular formula
C19H22F2N4O2
Molecular weight
376.407000
Exact mass
376.171082
XLogP
3.5636
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QXBKFUBBGBWPCJ-UHFFFAOYSA-N
SMILES
CC(C)(C)C(=O)N1Cc2c(n[nH]c2NC(=O)c2cc(F)cc(F)c2)C1(C)C
Aliases
BDBM50307987 (preferred) N-[5-(2,2-Dimethylpropanoyl)-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-3,5-difluorobenzamide (source_name) BDBM50307987 (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:BDBM50307987 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307987 Open - 10.1016/j.bmc.2010.01.042 PMID: 20153204
PubChem CID10429593 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C(=O)N1Cc2c(n[nH]c2NC(=O)c2cc(F)cc(F)c2)C1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051748/BDB051748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051748/BDB051748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051748/BDB051748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051748/BDB051748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051748/BDB051748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307987 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2010.01.042
PMID: 20153204 		1