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BDBM27718

E3L001134
Internal ID: BDB001134
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001134/BDB001134.sdf
Basic Properties
Compound ID
E3L001134
Internal ID
BDB001134
Molecular formula
C27H26N2O
Molecular weight
394.518000
Exact mass
394.204513
XLogP
5.4032
TPSA
36.1000
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 46.00000000 nM
3 activity record(s) imported
InChIKey
ANKUJWLWOYNWFQ-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(CCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12
Aliases
BDBM27718 (preferred) 2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)propyl)phenanthridin-6(5H)-one (source_name) BDBM27718 (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:BDBM27718 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27718 Open - 10.1016/j.bmc.2005.09.061; 10.1016/j.bmcl.2005.06.094; 10.1021/jm800902t PMID: 16288880; 16098744; 19125579
PubChem CID10216071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(CCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001134/BDB001134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001134/BDB001134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001134/BDB001134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001134/BDB001134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001134/BDB001134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27718 IC50 82 nM High DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27718 IC50 119 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27718 IC50 46 nM High DOI: 10.1016/j.bmcl.2005.06.094
PMID: 16098744 		1