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BDBM240715

E3L011686
Internal ID: BDB011686
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB011686/BDB011686.sdf
Basic Properties
Compound ID
E3L011686
Internal ID
BDB011686
Molecular formula
C18H16ClFN2O2
Molecular weight
346.789000
Exact mass
346.088434
XLogP
3.6335
TPSA
68.1100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 0.20000000 nM
2 activity record(s) imported
InChIKey
KYPCNLJQBLPDKY-UHFFFAOYSA-N
SMILES
Cc1cc(-c2[nH]c(=O)c3cc(F)ccc3c2OCCN)ccc1Cl
Aliases
BDBM240715 (preferred) 4-(2-aminoethoxy)-3-(4-chloro-3-methylphenyl)-7-fluoro-2H-isoquinolin-1-one (source_name) BDBM240715 (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:BDBM240715 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240715 Open - 10.7270/Q2T72GBH
PubChem CID71576509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2[nH]c(=O)c3cc(F)ccc3c2OCCN)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011686/BDB011686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011686/BDB011686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011686/BDB011686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011686/BDB011686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011686/BDB011686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240715 IC50 0.2 nM Very high DOI: 10.7270/Q2T72GBH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240715 Kd <10 nM Very high DOI: 10.7270/Q2T72GBH 1