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BDBM50177459

E3L047593
Internal ID: BDB047593
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047593/BDB047593.sdf
Basic Properties
Compound ID
E3L047593
Internal ID
BDB047593
Molecular formula
C33H34N4O5
Molecular weight
566.658000
Exact mass
566.252920
XLogP
3.9682
TPSA
104.8300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
MVJIREYSPFNUQS-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)CN(C(=O)C1CCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC1)CC2
Aliases
BDBM50177459 (preferred) 4-(3-(4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidine-1-carbonyl)benzyl)phthalazin-1(2H)-one (source_name) BDBM50177459 (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:BDBM50177459 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177459 Open - 10.1016/j.bmcl.2005.10.081 PMID: 16290932
PubChem CID44407532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)CN(C(=O)C1CCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047593/BDB047593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047593/BDB047593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047593/BDB047593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047593/BDB047593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047593/BDB047593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177459 IC50 16 nM High DOI: 10.1016/j.bmcl.2005.10.081
PMID: 16290932 		1