< Back to small molecule database

BDBM27512

E3L001018
Internal ID: BDB001018
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001018/BDB001018.sdf
Basic Properties
Compound ID
E3L001018
Internal ID
BDB001018
Molecular formula
C16H10FNO
Molecular weight
251.260000
Exact mass
251.074642
XLogP
3.2384
TPSA
32.8600
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
JDHAGQFOPJNKLS-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(c3ccccc13)Cc1ccc(F)cc1-2
Aliases
BDBM27512 (preferred) 13-Fluoro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one (source_name) BDBM27512 (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:BDBM27512 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27512 Open - 10.1021/jm0502891 PMID: 16078828
PubChem CID25190931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(c3ccccc13)Cc1ccc(F)cc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001018/BDB001018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001018/BDB001018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001018/BDB001018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001018/BDB001018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001018/BDB001018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27512 IC50 500 nM Moderate DOI: 10.1021/jm0502891
PMID: 16078828 		1