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BDBM50255630

E3L050038
Internal ID: BDB050038
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050038/BDB050038.sdf
Basic Properties
Compound ID
E3L050038
Internal ID
BDB050038
Molecular formula
C26H20N4O2S
Molecular weight
452.539000
Exact mass
452.130697
XLogP
5.1981
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
RQTHPFWQOJVNOJ-UHFFFAOYSA-N
SMILES
Cc1sc(-c2ccccc2)nc1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Aliases
BDBM50255630 (preferred) 5-methyl-N-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-2-phenylthiazole-4-carboxamide (source_name) BDBM50255630 (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:BDBM50255630 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255630 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID44571133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc(-c2ccccc2)nc1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050038/BDB050038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050038/BDB050038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050038/BDB050038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050038/BDB050038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050038/BDB050038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255630 IC50 27 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1