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BDBM259522

E3L012183
Internal ID: BDB012183
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012183/BDB012183.sdf
Basic Properties
Compound ID
E3L012183
Internal ID
BDB012183
Molecular formula
C25H26N6O3
Molecular weight
458.522000
Exact mass
458.206639
XLogP
3.5334
TPSA
126.6600
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 2840.00000000 nM
1 activity record(s) imported
InChIKey
ANHWOOWZYAWFMI-SAABIXHNSA-N
SMILES
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccncc3)o2)CC1
Aliases
BDBM259522 (preferred) BDBM259522 (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:BDBM259522 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259522 Open - 10.7270/Q2FN154F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccncc3)o2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012183/BDB012183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012183/BDB012183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012183/BDB012183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012183/BDB012183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012183/BDB012183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259522 IC50 2840 nM Low DOI: 10.7270/Q2FN154F 1