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BDBM50240980

E3L049484
Internal ID: BDB049484
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049484/BDB049484.sdf
Basic Properties
Compound ID
E3L049484
Internal ID
BDB049484
Molecular formula
C24H17N3O2S2
Molecular weight
443.553000
Exact mass
443.076219
XLogP
5.5562
TPSA
74.8500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 56.00000000 nM
2 activity record(s) imported
InChIKey
MFMIZBCYOYSYCP-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1ccc(-c2ccsc2)s1
Aliases
BDBM50240980 (preferred) N-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-2,3''-bithiophene-5-carboxamide (source_name) BDBM50240980 (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:BDBM50240980 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50240980 Open - 10.1016/j.bmcl.2005.03.026; 10.1021/jm800902t PMID: 15837300; 19125579
PubChem CID44402172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1ccc(-c2ccsc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049484/BDB049484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049484/BDB049484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049484/BDB049484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049484/BDB049484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049484/BDB049484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50240980 IC50 56 nM High DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50240980 IC50 56 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1