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BDBM138306

E3L005982
Internal ID: BDB005982
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005982/BDB005982.sdf
Basic Properties
Compound ID
E3L005982
Internal ID
BDB005982
Molecular formula
C23H28N4O2
Molecular weight
392.503000
Exact mass
392.221226
XLogP
2.4719
TPSA
69.8800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
SIZUTXILIWZSBX-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
Aliases
BDBM138306 (preferred) 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM138306 (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:BDBM138306 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM138306 Open - 10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem CID67194320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005982/BDB005982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005982/BDB005982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005982/BDB005982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005982/BDB005982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005982/BDB005982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138306 IC50 6600 nM Low DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138306 Kd 39 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1