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US9447092, Comparator 2, Example 57

E3L012023
Internal ID: BDB012023
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB012023/BDB012023.sdf
Basic Properties
Compound ID
E3L012023
Internal ID
BDB012023
Molecular formula
C22H25BrN8
Molecular weight
481.402000
Exact mass
480.138555
XLogP
3.4549
TPSA
78.7600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
BMSHQZWQPJMOJN-UHFFFAOYSA-N
SMILES
Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Aliases
BDBM247368 (preferred) US9447092, Comparator 2, Example 57 (source_name) BDBM247368 (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:BDBM247368 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM247368 Open - 10.7270/Q2PV6J9C
PubChem CID57897151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012023/BDB012023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012023/BDB012023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012023/BDB012023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012023/BDB012023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012023/BDB012023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM247368 IC50 300 nM Moderate DOI: 10.7270/Q2PV6J9C 1