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BDBM50179068

E3L047661
Internal ID: BDB047661
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047661/BDB047661.sdf
Basic Properties
Compound ID
E3L047661
Internal ID
BDB047661
Molecular formula
C17H13BrN2O
Molecular weight
341.208000
Exact mass
340.021125
XLogP
3.8157
TPSA
44.8900
HBA / HBD
1 / 2
Rotatable bonds
0
Heavy atoms / rings
21 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
MTXNXKQCBDSKIE-UHFFFAOYSA-N
SMILES
O=C1NCc2c1c1c(c3[nH]c4ccc(Br)cc4c23)CCC1
Aliases
BDBM50179068 (preferred) 15-Bromo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-8-one (source_name) BDBM50179068 (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:BDBM50179068 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179068 Open - 10.1016/j.bmcl.2005.11.086 PMID: 16359865
PubChem CID44408236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCc2c1c1c(c3[nH]c4ccc(Br)cc4c23)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047661/BDB047661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047661/BDB047661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047661/BDB047661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047661/BDB047661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047661/BDB047661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50179068 IC50 30 nM High DOI: 10.1016/j.bmcl.2005.11.086
PMID: 16359865 		1