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BDBM138319

E3L005988
Internal ID: BDB005988
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005988/BDB005988.sdf
Basic Properties
Compound ID
E3L005988
Internal ID
BDB005988
Molecular formula
C22H22F3N3O2
Molecular weight
417.431000
Exact mass
417.166412
XLogP
3.4247
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 46.00000000 nM
2 activity record(s) imported
InChIKey
HRVLKKDUPMXUNN-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)C2
Aliases
BDBM138319 (preferred) 3-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide (source_name) BDBM138319 (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:BDBM138319 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM138319 Open - 10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem CID50943164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005988/BDB005988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005988/BDB005988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005988/BDB005988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005988/BDB005988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005988/BDB005988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138319 IC50 3000 nM Low DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138319 Kd 46 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1