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BDBM50101104

E3L045740
Internal ID: BDB045740
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045740/BDB045740.sdf
Basic Properties
Compound ID
E3L045740
Internal ID
BDB045740
Molecular formula
C17H12ClF3N2O2
Molecular weight
368.742000
Exact mass
368.053940
XLogP
4.1858
TPSA
61.9600
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
DBTYRAXAZLBSRA-UHFFFAOYSA-N
SMILES
Cc1cccc2c(=O)[nH]c3cc(C(F)(F)F)c(NC(=O)CCl)cc3c12
Aliases
BDBM50101104 (preferred) 2-(Chloroacetylamino)-3-(trifluoromethyl)-10-methyl-5,6-dihydrophenanthridine-6-one (source_name) BDBM50101104 (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:BDBM50101104 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101104 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID10177097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c3cc(C(F)(F)F)c(NC(=O)CCl)cc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045740/BDB045740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045740/BDB045740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045740/BDB045740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045740/BDB045740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045740/BDB045740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101104 IC50 33 nM High DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1