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BDBM50154737

E3L046972
Internal ID: BDB046972
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046972/BDB046972.sdf
Basic Properties
Compound ID
E3L046972
Internal ID
BDB046972
Molecular formula
C19H15F3N2O
Molecular weight
344.336000
Exact mass
344.113648
XLogP
4.3789
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
HZGLQVMBKDBTTA-UHFFFAOYSA-N
SMILES
Cc1c(-c2cccc(C(F)(F)F)c2)n2c3c(cccc13)C(=O)NCC2
Aliases
BDBM50154737 (preferred) 7-Methyl-6-(3-trifluoromethyl-phenyl)-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one (source_name) BDBM50154737 (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:BDBM50154737 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154737 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID11186992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2cccc(C(F)(F)F)c2)n2c3c(cccc13)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046972/BDB046972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046972/BDB046972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046972/BDB046972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046972/BDB046972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046972/BDB046972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154737 Ki 79 nM High DOI: 10.1021/jm030513r
PMID: 15481984 		1