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BDBM50120278

E3L046063
Internal ID: BDB046063
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046063/BDB046063.sdf
Basic Properties
Compound ID
E3L046063
Internal ID
BDB046063
Molecular formula
C21H27N7O4
Molecular weight
441.492000
Exact mass
441.212452
XLogP
-0.9395
TPSA
133.2900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 90.00000000 nM
2 activity record(s) imported
InChIKey
GOVHSKFWPFRYIM-UHFFFAOYSA-N
SMILES
O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)N1CCN(c2ncccn2)CC1
Aliases
BDBM50120278 (preferred) 3-(2,4-Dioxo-3,4,5,6,7,8-hexahydro-2H-quinazolin-1-yl)-N-[2-oxo-2-(4-pyrimidin-2-yl-piperazin-1-yl)-ethyl]-propionamide (source_name) BDBM50120278 (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:BDBM50120278 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120278 Open - 10.1016/s0960-894x(02)00602-9 PMID: 12372530
PubChem CID44338066 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)CCCC2)NCC(=O)N1CCN(c2ncccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046063/BDB046063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046063/BDB046063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046063/BDB046063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046063/BDB046063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046063/BDB046063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120278 IC50 90 nM High DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120278 EC50 300 nM Moderate DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1