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BDBM50309927

E3L051869
Internal ID: BDB051869
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051869/BDB051869.sdf
Basic Properties
Compound ID
E3L051869
Internal ID
BDB051869
Molecular formula
C20H22N4O2
Molecular weight
350.422000
Exact mass
350.174276
XLogP
1.6977
TPSA
69.8800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
EC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
CVABBTLWVQVDMB-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(N3Cc4cccc(C(N)=O)c4C3=O)cc2)CC1
Aliases
BDBM50309927 (preferred) 2-(4-(4-Methylpiperazin-1-yl)phenyl)-3-oxoisoindoline-4-carboxamide (source_name) BDBM50309927 (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:BDBM50309927 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309927 Open - 10.1016/j.bmcl.2009.12.042 PMID: 20045315
PubChem CID46216791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(N3Cc4cccc(C(N)=O)c4C3=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051869/BDB051869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051869/BDB051869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051869/BDB051869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051869/BDB051869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051869/BDB051869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309927 EC50 22 nM High DOI: 10.1016/j.bmcl.2009.12.042
PMID: 20045315 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309927 Ki 48 nM High DOI: 10.1016/j.bmcl.2009.12.042
PMID: 20045315 		1