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BDBM259583

E3L012233
Internal ID: BDB012233
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012233/BDB012233.sdf
Basic Properties
Compound ID
E3L012233
Internal ID
BDB012233
Molecular formula
C22H22N6O2S
Molecular weight
434.525000
Exact mass
434.152495
XLogP
2.6304
TPSA
97.9800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1230.00000000 nM
1 activity record(s) imported
InChIKey
XWXLFXATFVYHPX-UHFFFAOYSA-N
SMILES
O=C(CCSc1nc2ccccc2c(=O)[nH]1)N1CCN(c2n[nH]c3ccccc23)CC1
Aliases
BDBM259583 (preferred) 2-((3-(4-(1H-indazol-3-yl)-1-piperazinyl)-3-oxopropyl)sulfanyl)-4(3H)-quinazolinone (source_name) BDBM259583 (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:BDBM259583 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259583 Open - 10.7270/Q2FN154F
PubChem CID136253125 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCSc1nc2ccccc2c(=O)[nH]1)N1CCN(c2n[nH]c3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012233/BDB012233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012233/BDB012233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012233/BDB012233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012233/BDB012233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012233/BDB012233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259583 IC50 1230 nM Low DOI: 10.7270/Q2FN154F 1