< Back to small molecule database

BDBM50197603

E3L048237
Internal ID: BDB048237
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048237/BDB048237.sdf
Basic Properties
Compound ID
E3L048237
Internal ID
BDB048237
Molecular formula
C27H24N4O3S
Molecular weight
484.581000
Exact mass
484.156912
XLogP
4.6233
TPSA
103.9500
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
35 / 7
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
SGZYCMFPTAWGMG-UHFFFAOYSA-N
SMILES
O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CNC(=O)C6CCCC6)n5)cc4c23)CCC1
Aliases
BDBM50197603 (preferred) BDBM50197603 (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:BDBM50197603 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197603 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 O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CNC(=O)C6CCCC6)n5)cc4c23)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048237/BDB048237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048237/BDB048237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048237/BDB048237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048237/BDB048237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048237/BDB048237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50197603 IC50 52 nM High DOI: 10.1016/j.bmcl.2006.10.010
PMID: 17074482 		1