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BDBM50120400

E3L046073
Internal ID: BDB046073
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046073/BDB046073.sdf
Basic Properties
Compound ID
E3L046073
Internal ID
BDB046073
Molecular formula
C20H20N4O2
Molecular weight
348.406000
Exact mass
348.158626
XLogP
2.7211
TPSA
86.0200
HBA / HBD
3 / 4
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 11292.00000000 nM
1 activity record(s) imported
InChIKey
JKTIWQKWRMMZOA-UHFFFAOYSA-N
SMILES
CC(C)NCc1ccc(-c2[nH]c3cccc4c3c2C(=O)NNC4=O)cc1
Aliases
BDBM50120400 (preferred) 2-[4-[(Propan-2-ylamino)methyl]phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione (source_name) BDBM50120400 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50120400 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120400 Open - 10.1016/j.bmcl.2015.08.060 PMID: 26342868
PubChem CID122190530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NCc1ccc(-c2[nH]c3cccc4c3c2C(=O)NNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046073/BDB046073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046073/BDB046073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046073/BDB046073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046073/BDB046073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046073/BDB046073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120400 IC50 11292 nM Low DOI: 10.1016/j.bmcl.2015.08.060
PMID: 26342868 		1