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BDBM50197608

E3L048242
Internal ID: BDB048242
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048242/BDB048242.sdf
Basic Properties
Compound ID
E3L048242
Internal ID
BDB048242
Molecular formula
C19H13BrN2O3
Molecular weight
397.228000
Exact mass
396.010954
XLogP
3.2710
TPSA
79.0300
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
ZULPVLJMGLAURI-UHFFFAOYSA-N
SMILES
O=C(CBr)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
Aliases
BDBM50197608 (preferred) 15-(2-Bromoacetyl)-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) BDBM50197608 (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:BDBM50197608 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197608 Open - 10.1016/j.bmcl.2006.10.010 PMID: 17074482
PubChem CID10157622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CBr)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048242/BDB048242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048242/BDB048242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048242/BDB048242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048242/BDB048242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048242/BDB048242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50197608 IC50 13 nM High DOI: 10.1016/j.bmcl.2006.10.010
PMID: 17074482 		1