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BDBM50106631

E3L045895
Internal ID: BDB045895
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045895/BDB045895.sdf
Basic Properties
Compound ID
E3L045895
Internal ID
BDB045895
Molecular formula
C75H78ClFN17O10S+
Molecular weight
1464.076000
Exact mass
1462.550535
XLogP
11.7441
TPSA
389.8400
HBA / HBD
16 / 8
Rotatable bonds
32
Heavy atoms / rings
105 / 10
Activity summary
Kd unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
VAODJRFNNYWTNF-GTHGGJTNSA-O
SMILES
CN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)[C@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)CCCNC(=O)[C@]4(Cc5cccc(Nc6nccs6)n5)CC[C@@H](Oc5cccc(Cl)c5F)CC4)C(N)=O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
Aliases
BDBM50106631 (preferred) BDBM50106631 (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:BDBM50106631 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106631 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)NCCCC[C@H](NC(=O)[C@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)[C@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)CCCNC(=O)[C@]4(Cc5cccc(Nc6nccs6)n5)CC[C@@H](Oc5cccc(Cl)c5F)CC4)C(N)=O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045895/BDB045895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045895/BDB045895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045895/BDB045895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045895/BDB045895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045895/BDB045895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50106631 Kd 1.9 nM Very high DOI: 10.1016/j.bmcl.2015.05.060
PMID: 26077498 		1