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BDBM240713

E3L011684
Internal ID: BDB011684
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB011684/BDB011684.sdf
Basic Properties
Compound ID
E3L011684
Internal ID
BDB011684
Molecular formula
C18H14FN3O2
Molecular weight
323.327000
Exact mass
323.107005
XLogP
2.5434
TPSA
91.9000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
VYUKSMNSIRGBBM-UHFFFAOYSA-N
SMILES
N#Cc1cccc(-c2[nH]c(=O)c3cc(F)ccc3c2OCCN)c1
Aliases
BDBM240713 (preferred) 3-[4-(2-aminoethoxy)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]benzonitrile (source_name) BDBM240713 (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:BDBM240713 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240713 Open - 10.7270/Q2T72GBH
PubChem CID71576507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(-c2[nH]c(=O)c3cc(F)ccc3c2OCCN)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011684/BDB011684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011684/BDB011684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011684/BDB011684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011684/BDB011684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011684/BDB011684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240713 IC50 10 nM Very high DOI: 10.7270/Q2T72GBH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240713 Kd 20 nM High DOI: 10.7270/Q2T72GBH 1