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BDBM191177

E3L007970
Internal ID: BDB007970
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007970/BDB007970.sdf
Basic Properties
Compound ID
E3L007970
Internal ID
BDB007970
Molecular formula
C28H28FN5O4S
Molecular weight
549.628000
Exact mass
549.184604
XLogP
3.0386
TPSA
119.3900
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
KFHSJMVNDVHQGS-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CN(Cc2nc3c(c(=O)[nH]2)COCC3)C(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)s1
Aliases
BDBM191177 (preferred) N-(5-Cyano-thiophen-2-ylmethyl)-2-[4-(4-fluoro-benzoyl)-piperidin-1-yl]-N-(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-ylmethyl)-acetamide (source_name) BDBM191177 (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:BDBM191177 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191177 Open - 10.7270/Q20P0XTF
PubChem CID136237419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CN(Cc2nc3c(c(=O)[nH]2)COCC3)C(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007970/BDB007970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007970/BDB007970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007970/BDB007970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007970/BDB007970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007970/BDB007970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191177 IC50 >19000 nM Low DOI: 10.7270/Q20P0XTF 1