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BDBM50145132

E3L046620
Internal ID: BDB046620
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046620/BDB046620.sdf
Basic Properties
Compound ID
E3L046620
Internal ID
BDB046620
Molecular formula
C20H16FN5O
Molecular weight
361.380000
Exact mass
361.133888
XLogP
3.0944
TPSA
75.6000
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 2.10000000 nM
2 activity record(s) imported
InChIKey
SOMLCVOFFCJGNU-UHFFFAOYSA-N
SMILES
Cn1ccnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccc(F)cc1
Aliases
BDBM50145132 (preferred) 8-(4-fluorophenyl)-9-(1-methyl-1H-imidazol-2-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one (source_name) BDBM50145132 (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:BDBM50145132 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145132 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID136140118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046620/BDB046620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046620/BDB046620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046620/BDB046620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046620/BDB046620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046620/BDB046620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145132 IC50 2.1 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145132 EC50 20 nM High DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1