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BDBM50464926

E3L057176
Internal ID: BDB057176
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057176/BDB057176.sdf
Basic Properties
Compound ID
E3L057176
Internal ID
BDB057176
Molecular formula
C15H13FN4O2
Molecular weight
300.293000
Exact mass
300.102254
XLogP
1.7066
TPSA
96.9400
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
Kd unknown 180.00000000 nM
2 activity record(s) imported
InChIKey
BLVQSAHMDXWBNC-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(o3)CNCC4)nc12
Aliases
BDBM50464926 (preferred) 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide (source_name) BDBM50464926 (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:BDBM50464926 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50464926 Open - 10.1016/j.ejmech.2018.01.018 PMID: 29335205
PubChem CID133053541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(o3)CNCC4)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057176/BDB057176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057176/BDB057176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057176/BDB057176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057176/BDB057176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057176/BDB057176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50464926 IC50 244 nM Moderate DOI: 10.1016/j.ejmech.2018.01.018
PMID: 29335205 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50464926 Kd 180 nM Moderate DOI: 10.1016/j.ejmech.2018.01.018
PMID: 29335205 		1