< Back to small molecule database

BDBM50120248

E3L046033
Internal ID: BDB046033
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046033/BDB046033.sdf
Basic Properties
Compound ID
E3L046033
Internal ID
BDB046033
Molecular formula
C22H29N7O4
Molecular weight
455.519000
Exact mass
455.228102
XLogP
-0.5494
TPSA
133.2900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
CRXAHYFSERLNJY-UHFFFAOYSA-N
SMILES
O=C(CCn1c2c(c(=O)[nH]c1=O)CCCCC2)NCC(=O)N1CCN(c2ncccn2)CC1
Aliases
BDBM50120248 (preferred) 3-(2,4-dioxo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-1-yl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide (source_name) BDBM50120248 (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:BDBM50120248 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120248 Open - 10.1016/s0960-894x(02)00602-9 PMID: 12372530
PubChem CID44338078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCn1c2c(c(=O)[nH]c1=O)CCCCC2)NCC(=O)N1CCN(c2ncccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046033/BDB046033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046033/BDB046033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046033/BDB046033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046033/BDB046033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046033/BDB046033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120248 IC50 900 nM Moderate DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1