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BDBM3033

E3L000009
Internal ID: BDB000009
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000009/BDB000009.sdf
Basic Properties
Compound ID
E3L000009
Internal ID
BDB000009
Molecular formula
C24H18N4O
Molecular weight
378.435000
Exact mass
378.148061
XLogP
4.5965
TPSA
62.7500
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
29 / 6
Activity summary
IC50 unknown 118.00000000 nM
1 activity record(s) imported
InChIKey
VWVYILCFSYNJHF-UHFFFAOYSA-N
SMILES
Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
Aliases
BDBM3033 (preferred) 12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo(2,3-a)pyrrolo(3,4-c)carbazole (source_name) BDBM3033 (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:BDBM3033 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM3033 Open - 10.7270/Q2G1650N PMID: 32659083
PubChem CID3501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000009/BDB000009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000009/BDB000009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000009/BDB000009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000009/BDB000009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000009/BDB000009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM3033 IC50 118 nM Moderate DOI: 10.7270/Q2G1650N
PMID: 32659083 		1