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BDBM50192071

E3L047980
Internal ID: BDB047980
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047980/BDB047980.sdf
Basic Properties
Compound ID
E3L047980
Internal ID
BDB047980
Molecular formula
C22H21N5O3
Molecular weight
403.442000
Exact mass
403.164440
XLogP
2.0883
TPSA
96.0100
HBA / HBD
5 / 2
Rotatable bonds
0
Heavy atoms / rings
30 / 6
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
KBLPHMRCKHFBJB-OLZOCXBDSA-N
SMILES
C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(cccc3[nH]c1=O)O2
Aliases
BDBM50192071 (preferred) (13R,15S)-13-Methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo(15.6.2.16,9.1,12,15.0,2,7.0,21,25)heptacosa-1(24),2,4,6,17(25),18,20-heptaene-23,26-dione (source_name) BDBM50192071 (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:BDBM50192071 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50192071 Open - 10.1016/j.bmcl.2006.07.026 PMID: 16876403
PubChem CID16046126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(cccc3[nH]c1=O)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047980/BDB047980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047980/BDB047980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047980/BDB047980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047980/BDB047980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047980/BDB047980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50192071 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2006.07.026
PMID: 16876403 		1