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BDBM240721

E3L011692
Internal ID: BDB011692
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB011692/BDB011692.sdf
Basic Properties
Compound ID
E3L011692
Internal ID
BDB011692
Molecular formula
C18H16F2N2O3
Molecular weight
346.333000
Exact mass
346.112899
XLogP
2.8194
TPSA
77.3400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
FPMIUVGZAHMUQO-UHFFFAOYSA-N
SMILES
COc1ccc(-c2[nH]c(=O)c3cc(F)ccc3c2OCCN)cc1F
Aliases
BDBM240721 (preferred) 4-(2-aminoethoxy)-7-fluoro-3-(3-fluoro-4-methoxyphenyl)-2H-isoquinolin-1-one (source_name) BDBM240721 (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:BDBM240721 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240721 Open - 10.7270/Q2T72GBH
PubChem CID71576563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2[nH]c(=O)c3cc(F)ccc3c2OCCN)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011692/BDB011692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011692/BDB011692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011692/BDB011692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011692/BDB011692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011692/BDB011692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240721 IC50 6 nM Very high DOI: 10.7270/Q2T72GBH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240721 Kd <10 nM Very high DOI: 10.7270/Q2T72GBH 1