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Ret-IN-11

E3L061695
Internal ID: BDB061695
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061695/BDB061695.sdf
Basic Properties
Compound ID
E3L061695
Internal ID
BDB061695
Molecular formula
C27H30FN9O
Molecular weight
515.597000
Exact mass
515.255735
XLogP
4.0674
TPSA
114.1000
HBA / HBD
8 / 4
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 96.00000000 nM
1 activity record(s) imported
InChIKey
QJOKMKBZEMLHIM-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)[nH]n1
Aliases
BDBM50585632 (preferred) Ret-IN-11 (source_name) BDBM50585632 (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:BDBM50585632 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50585632 Open - 10.1021/acs.jmedchem.1c01280 PMID: 35081714
PubChem CID163322146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061695/BDB061695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061695/BDB061695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061695/BDB061695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061695/BDB061695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061695/BDB061695.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50585632 IC50 96 nM High DOI: 10.1021/acs.jmedchem.1c01280
PMID: 35081714 		1