< Back to small molecule database

BDBM138315

E3L005985
Internal ID: BDB005985
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005985/BDB005985.sdf
Basic Properties
Compound ID
E3L005985
Internal ID
BDB005985
Molecular formula
C22H25N3O2
Molecular weight
363.461000
Exact mass
363.194677
XLogP
2.7143
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 42.00000000 nM
2 activity record(s) imported
InChIKey
LVFBZVPGEPDXOE-UHFFFAOYSA-N
SMILES
Cc1ccccc1CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
Aliases
BDBM138315 (preferred) 2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM138315 (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:BDBM138315 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM138315 Open - 10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem CID50943161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005985/BDB005985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005985/BDB005985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005985/BDB005985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005985/BDB005985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005985/BDB005985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138315 IC50 1100 nM Low DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138315 Kd 42 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1