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BDBM50012188

E3L043712
Internal ID: BDB043712
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043712/BDB043712.sdf
Basic Properties
Compound ID
E3L043712
Internal ID
BDB043712
Molecular formula
C16H10BrN3O2
Molecular weight
356.179000
Exact mass
354.995639
XLogP
3.4163
TPSA
73.7200
HBA / HBD
4 / 3
Rotatable bonds
0
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
DDLZLOKCJHBUHD-WAVHTBQISA-N
SMILES
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
Aliases
BDBM50012188 (preferred) BDBM50012188 (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:BDBM50012188 medium
; target=Aurora kinase A
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50012188 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012188 Open - 10.1021/jm070077z; 10.1021/acs.jmedchem.8b00049 PMID: 17665890; 30234987
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043712/BDB043712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043712/BDB043712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043712/BDB043712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043712/BDB043712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043712/BDB043712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50012188 IC50 600 nM Moderate DOI: 10.1021/jm070077z
PMID: 17665890 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50012188 IC50 3500 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1