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BDBM50445860

E3L056518
Internal ID: BDB056518
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056518/BDB056518.sdf
Basic Properties
Compound ID
E3L056518
Internal ID
BDB056518
Molecular formula
C25H31N5O5
Molecular weight
481.553000
Exact mass
481.232519
XLogP
1.5611
TPSA
115.9100
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
XGRSSEKYHKHWFT-UHFFFAOYSA-N
SMILES
C=CCOC(=O)N1CCCC(C(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)C1
Aliases
BDBM50445860 (preferred) prop-2-enyl 3-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carbonyl]piperidine-1-carboxylate (source_name) BDBM50445860 (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:BDBM50445860 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445860 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID136241424 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCOC(=O)N1CCCC(C(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056518/BDB056518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056518/BDB056518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056518/BDB056518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056518/BDB056518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056518/BDB056518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445860 IC50 300 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1