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BDBM240718

E3L011689
Internal ID: BDB011689
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB011689/BDB011689.sdf
Basic Properties
Compound ID
E3L011689
Internal ID
BDB011689
Molecular formula
C21H21BrFN3O2
Molecular weight
446.320000
Exact mass
445.080117
XLogP
4.0344
TPSA
71.3500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
AUSDJKWCUGOMRT-UHFFFAOYSA-N
SMILES
NCCOc1c(-c2ccc(N3CCCC3)c(Br)c2)[nH]c(=O)c2cc(F)ccc12
Aliases
BDBM240718 (preferred) 4-(2-Amino-ethoxy)-3-(3-bromo-4-pyrrolidin-1-yl-phenyl)-7-fluoro-2H-isoquinolin-1-one (source_name) BDBM240718 (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:BDBM240718 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240718 Open - 10.7270/Q2T72GBH
PubChem CID71576560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCOc1c(-c2ccc(N3CCCC3)c(Br)c2)[nH]c(=O)c2cc(F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011689/BDB011689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011689/BDB011689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011689/BDB011689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011689/BDB011689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011689/BDB011689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240718 IC50 130 nM Moderate DOI: 10.7270/Q2T72GBH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240718 Kd 60 nM High DOI: 10.7270/Q2T72GBH 1