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BDBM50360922

E3L053943
Internal ID: BDB053943
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053943/BDB053943.sdf
Basic Properties
Compound ID
E3L053943
Internal ID
BDB053943
Molecular formula
C24H24N4O3
Molecular weight
416.481000
Exact mass
416.184841
XLogP
2.1235
TPSA
85.5100
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
ZDCHRCLWYNIDOA-UHFFFAOYSA-N
SMILES
CN1CCN(CC(=O)c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CC1
Aliases
BDBM50360922 (preferred) 15-[2-(4-Methylpiperazin-1-yl)acetyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione (source_name) BDBM50360922 (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:BDBM50360922 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360922 Open - 10.1016/j.bmcl.2011.11.032 PMID: 22153339
PubChem CID10158853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CC(=O)c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053943/BDB053943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053943/BDB053943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053943/BDB053943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053943/BDB053943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053943/BDB053943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50360922 IC50 16 nM High DOI: 10.1016/j.bmcl.2011.11.032
PMID: 22153339 		1