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BDBM50360941

E3L053962
Internal ID: BDB053962
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053962/BDB053962.sdf
Basic Properties
Compound ID
E3L053962
Internal ID
BDB053962
Molecular formula
C23H21N3O5
Molecular weight
419.437000
Exact mass
419.148121
XLogP
1.7648
TPSA
128.3600
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
DOKCNMRMRWDCBT-UHFFFAOYSA-N
SMILES
O=C(CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4)NCCO
Aliases
BDBM50360941 (preferred) 4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-N-(2-hydroxyethyl)-4-oxobutanamide (source_name) BDBM50360941 (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:BDBM50360941 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360941 Open - 10.1016/j.bmcl.2011.11.032 PMID: 22153339
PubChem CID57401023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4)NCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053962/BDB053962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053962/BDB053962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053962/BDB053962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053962/BDB053962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053962/BDB053962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50360941 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2011.11.032
PMID: 22153339 		1