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BDBM191154

E3L007950
Internal ID: BDB007950
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007950/BDB007950.sdf
Basic Properties
Compound ID
E3L007950
Internal ID
BDB007950
Molecular formula
C30H30FN5O4S
Molecular weight
575.666000
Exact mass
575.200254
XLogP
3.7151
TPSA
108.4900
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
QDPSTTBVXGPQGX-UHFFFAOYSA-N
SMILES
O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2nc3ccccc3s2)CC1
Aliases
BDBM191154 (preferred) N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (source_name) BDBM191154 (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:BDBM191154 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191154 Open - 10.7270/Q20P0XTF
PubChem CID136237346 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2nc3ccccc3s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007950/BDB007950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007950/BDB007950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007950/BDB007950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007950/BDB007950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007950/BDB007950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191154 IC50 >19000 nM Low DOI: 10.7270/Q20P0XTF 1