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BDBM50177465

E3L047599
Internal ID: BDB047599
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047599/BDB047599.sdf
Basic Properties
Compound ID
E3L047599
Internal ID
BDB047599
Molecular formula
C28H34N4O3
Molecular weight
474.605000
Exact mass
474.263091
XLogP
3.8706
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
VUNYVTPOYIXGBS-UHFFFAOYSA-N
SMILES
CCC(C)CN(C)C(=O)C1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
Aliases
BDBM50177465 (preferred) N-methyl-N-(2-methylbutyl)-1-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperidine-4-carboxamide (source_name) BDBM50177465 (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:BDBM50177465 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177465 Open - 10.1016/j.bmcl.2005.10.081 PMID: 16290932
PubChem CID44407569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)CN(C)C(=O)C1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047599/BDB047599.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047599/BDB047599.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047599/BDB047599.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047599/BDB047599.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047599/BDB047599.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177465 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2005.10.081
PMID: 16290932 		1