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BDBM756619

E3L039616
Internal ID: BDB039616
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039616/BDB039616.sdf
Basic Properties
Compound ID
E3L039616
Internal ID
BDB039616
Molecular formula
C23H23FN6O2
Molecular weight
434.475000
Exact mass
434.186652
XLogP
2.2253
TPSA
97.1200
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5.94000000 nM
1 activity record(s) imported
InChIKey
ROBCNBHWNIZWHX-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3[nH]ccc34)CC2)c(F)n1
Aliases
BDBM756619 (preferred) 6-fluoro-N-methyl-5-[4-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM756619 (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:BDBM756619 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756619 Open - 10.7270/Q2X3536V
PubChem CID172560185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3[nH]ccc34)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039616/BDB039616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039616/BDB039616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039616/BDB039616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039616/BDB039616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039616/BDB039616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756619 IC50 5.94 nM Very high DOI: 10.7270/Q2X3536V 1