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BDBM214042

E3L008973
Internal ID: BDB008973
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008973/BDB008973.sdf
Basic Properties
Compound ID
E3L008973
Internal ID
BDB008973
Molecular formula
C14H14BrN3O
Molecular weight
320.190000
Exact mass
319.032024
XLogP
2.3970
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 1050.00000000 nM
1 activity record(s) imported
InChIKey
PWSZYPXZFUGDOA-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccnc(Br)c2)c2c1CCCC2
Aliases
BDBM214042 (preferred) 4-((2-Bromopyridin-4-yl)methyl)-5,6,7,8-tetrahydrophthalazin-1(2h)-one (source_name) BDBM214042 (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:BDBM214042 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214042 Open - 10.7270/Q2BZ64XD
PubChem CID87671472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccnc(Br)c2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008973/BDB008973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008973/BDB008973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008973/BDB008973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008973/BDB008973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008973/BDB008973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214042 Ki 1050 nM Low DOI: 10.7270/Q2BZ64XD 1