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BDBM50106626

E3L045890
Internal ID: BDB045890
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045890/BDB045890.sdf
Basic Properties
Compound ID
E3L045890
Internal ID
BDB045890
Molecular formula
C115H162ClFN41O19S3+
Molecular weight
2573.481000
Exact mass
2571.179987
XLogP
5.2125
TPSA
994.1400
HBA / HBD
30 / 33
Rotatable bonds
73
Heavy atoms / rings
180 / 10
Activity summary
Kd unknown 6.10000000 nM
1 activity record(s) imported
InChIKey
PUPTXCZKZNDECK-QTKBVYGSSA-O
SMILES
CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
Aliases
BDBM50106626 (preferred) BDBM50106626 (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:BDBM50106626 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106626 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 CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045890/BDB045890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045890/BDB045890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045890/BDB045890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045890/BDB045890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045890/BDB045890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50106626 Kd 6.1 nM Very high DOI: 10.1016/j.bmcl.2015.05.060
PMID: 26077498 		1