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BDBM50197593

E3L048227
Internal ID: BDB048227
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048227/BDB048227.sdf
Basic Properties
Compound ID
E3L048227
Internal ID
BDB048227
Molecular formula
C34H38N4O6S
Molecular weight
630.767000
Exact mass
630.251206
XLogP
6.3746
TPSA
139.4800
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
OVGWBLILHSVMRH-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NC(CCCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1)C(=O)OC(C)(C)C
Aliases
BDBM50197593 (preferred) BDBM50197593 (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:BDBM50197593 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197593 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)OC(=O)NC(CCCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1)C(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048227/BDB048227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048227/BDB048227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048227/BDB048227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048227/BDB048227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048227/BDB048227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50197593 IC50 46 nM High DOI: 10.1016/j.bmcl.2006.10.010
PMID: 17074482 		1