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BDBM50106630

E3L045894
Internal ID: BDB045894
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045894/BDB045894.sdf
Basic Properties
Compound ID
E3L045894
Internal ID
BDB045894
Molecular formula
C69H77ClFN12O11S+
Molecular weight
1336.966000
Exact mass
1335.522255
XLogP
10.4905
TPSA
296.5800
HBA / HBD
16 / 6
Rotatable bonds
33
Heavy atoms / rings
95 / 9
Activity summary
Kd unknown 2.20000000 nM
1 activity record(s) imported
InChIKey
CDWKMYVLKUNTKV-QXUUHLILSA-O
SMILES
CN(C)c1ccc2c(-c3ccc(C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)CCNC(=O)[C@]4(Cc5cccc(Nc6nccs6)n5)CC[C@@H](Oc5cccc(Cl)c5F)CC4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
Aliases
BDBM50106630 (preferred) BDBM50106630 (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:BDBM50106630 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106630 Open - 10.1016/j.bmcl.2015.05.060 PMID: 26077498
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CN(C)c1ccc2c(-c3ccc(C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)CCNC(=O)[C@]4(Cc5cccc(Nc6nccs6)n5)CC[C@@H](Oc5cccc(Cl)c5F)CC4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045894/BDB045894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045894/BDB045894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045894/BDB045894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045894/BDB045894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045894/BDB045894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50106630 Kd 2.2 nM Very high DOI: 10.1016/j.bmcl.2015.05.060
PMID: 26077498 		1