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BDBM50056199

E3L045058
Internal ID: BDB045058
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045058/BDB045058.sdf
Basic Properties
Compound ID
E3L045058
Internal ID
BDB045058
Molecular formula
C31H33FN6O5
Molecular weight
588.640000
Exact mass
588.249646
XLogP
4.0594
TPSA
144.6600
HBA / HBD
6 / 5
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
NKKNQMFHKZEGQU-KQWNVCNZSA-N
SMILES
COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
Aliases
BDBM50056199 (preferred) 5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (source_name) BDBM50056199 (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:BDBM50056199 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50056199 Open - 10.7270/Q2G1650N PMID: 32659083
PubChem CID71816087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045058/BDB045058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045058/BDB045058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045058/BDB045058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045058/BDB045058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045058/BDB045058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50056199 IC50 0.4 nM Very high DOI: 10.7270/Q2G1650N
PMID: 32659083 		1