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BDBM50022927

E3L044305
Internal ID: BDB044305
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044305/BDB044305.sdf
Basic Properties
Compound ID
E3L044305
Internal ID
BDB044305
Molecular formula
C23H30N6O
Molecular weight
406.534000
Exact mass
406.248110
XLogP
3.5244
TPSA
78.8400
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
COBZZNVRTKQJFM-FQEVSTJZSA-N
SMILES
CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
Aliases
BDBM50022927 (preferred) N-[1-[(1R)-2-(dimethylamino)-1-phenylethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide (source_name) BDBM50022927 (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:BDBM50022927 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022927 Open - 10.1021/jm500550e PMID: 24918870
PubChem CID90645541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044305/BDB044305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044305/BDB044305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044305/BDB044305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044305/BDB044305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044305/BDB044305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50022927 Ki 210 nM Moderate DOI: 10.1021/jm500550e
PMID: 24918870 		1