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BDBM50581060

E3L061376
Internal ID: BDB061376
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061376/BDB061376.sdf
Basic Properties
Compound ID
E3L061376
Internal ID
BDB061376
Molecular formula
C24H31ClFN9O2S
Molecular weight
564.091000
Exact mass
563.199398
XLogP
3.0612
TPSA
122.3800
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
FGKPJQMABSZHDA-SFHVURJKSA-N
SMILES
CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(S(=O)(=O)c4ccc(Cl)cc4F)C3)n2)CC1
Aliases
BDBM50581060 (preferred) 2-N-[(3S)-1-(4-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (source_name) BDBM50581060 (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:BDBM50581060 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581060 Open - 10.1021/acs.jmedchem.0c01806 PMID: 34009981
PubChem CID166627444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(S(=O)(=O)c4ccc(Cl)cc4F)C3)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061376/BDB061376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061376/BDB061376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061376/BDB061376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061376/BDB061376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061376/BDB061376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50581060 IC50 >100 nM Uncertain DOI: 10.1021/acs.jmedchem.0c01806
PMID: 34009981 		1