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BDBM27518

E3L001024
Internal ID: BDB001024
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001024/BDB001024.sdf
Basic Properties
Compound ID
E3L001024
Internal ID
BDB001024
Molecular formula
C23H24N4O2
Molecular weight
388.471000
Exact mass
388.189926
XLogP
2.2852
TPSA
68.4400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
MWYHWCFBKADNQP-UHFFFAOYSA-N
SMILES
CN1CCN(CC(=O)Nc2ccc3c(c2)-c2[nH]c(=O)c4ccccc4c2C3)CC1
Aliases
BDBM27518 (preferred) 2-(4-methylpiperazin-1-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide (source_name) BDBM27518 (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:BDBM27518 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27518 Open - 10.1021/jm0502891 PMID: 16078828
PubChem CID11269254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CC(=O)Nc2ccc3c(c2)-c2[nH]c(=O)c4ccccc4c2C3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001024/BDB001024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001024/BDB001024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001024/BDB001024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001024/BDB001024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001024/BDB001024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27518 IC50 >3000 nM Low DOI: 10.1021/jm0502891
PMID: 16078828 		1