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BDBM50179071

E3L047664
Internal ID: BDB047664
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047664/BDB047664.sdf
Basic Properties
Compound ID
E3L047664
Internal ID
BDB047664
Molecular formula
C34H45N5O6
Molecular weight
619.763000
Exact mass
619.336984
XLogP
5.2577
TPSA
150.6500
HBA / HBD
6 / 5
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 670.00000000 nM
1 activity record(s) imported
InChIKey
SRANUYAZEUWXMY-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
Aliases
BDBM50179071 (preferred) BDBM50179071 (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:BDBM50179071 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179071 Open - 10.1016/j.bmcl.2005.11.086 PMID: 16359865
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047664/BDB047664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047664/BDB047664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047664/BDB047664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047664/BDB047664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047664/BDB047664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50179071 IC50 670 nM Moderate DOI: 10.1016/j.bmcl.2005.11.086
PMID: 16359865 		1