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BDBM419728

E3L017608
Internal ID: BDB017608
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017608/BDB017608.sdf
Basic Properties
Compound ID
E3L017608
Internal ID
BDB017608
Molecular formula
C25H28FN5O2
Molecular weight
449.530000
Exact mass
449.222703
XLogP
2.7071
TPSA
80.4700
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 5.51000000 nM
1 activity record(s) imported
InChIKey
MGFDCSFBWGIIJD-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)c(F)c1
Aliases
BDBM419728 (preferred) 3-fluoro-N-methyl-4-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide (source_name) BDBM419728 (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:BDBM419728 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419728 Open - 10.7270/Q2736T8M
PubChem CID124134772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017608/BDB017608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017608/BDB017608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017608/BDB017608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017608/BDB017608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017608/BDB017608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419728 IC50 5.51 nM Very high DOI: 10.7270/Q2736T8M 1