< Back to small molecule database

BDBM50110839

E3L045991
Internal ID: BDB045991
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045991/BDB045991.sdf
Basic Properties
Compound ID
E3L045991
Internal ID
BDB045991
Molecular formula
C18H25N3O2
Molecular weight
315.417000
Exact mass
315.194677
XLogP
1.8617
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Kd < 30.00000000 nM
1 activity record(s) imported
InChIKey
YEJCAPFHBURMPY-UHFFFAOYSA-N
SMILES
CC(C)CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
Aliases
BDBM50110839 (preferred) 2-[1-(2-methylpropyl)piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM50110839 (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:BDBM50110839 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50110839 Open - 10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem CID122186793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045991/BDB045991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045991/BDB045991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045991/BDB045991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045991/BDB045991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045991/BDB045991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110839 Kd <30 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1