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BDBM50197597

E3L048231
Internal ID: BDB048231
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048231/BDB048231.sdf
Basic Properties
Compound ID
E3L048231
Internal ID
BDB048231
Molecular formula
C25H22N4O3S
Molecular weight
458.543000
Exact mass
458.141262
XLogP
4.0891
TPSA
103.9500
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
XQKQVXGCURBIRV-UHFFFAOYSA-N
SMILES
CC(C)C(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
Aliases
BDBM50197597 (preferred) BDBM50197597 (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:BDBM50197597 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197597 Open - 10.1016/j.bmcl.2006.10.010 PMID: 17074482
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048231/BDB048231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048231/BDB048231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048231/BDB048231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048231/BDB048231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048231/BDB048231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50197597 IC50 32 nM High DOI: 10.1016/j.bmcl.2006.10.010
PMID: 17074482 		1