< Back to small molecule database

BDBM684720

E3L034173
Internal ID: BDB034173
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034173/BDB034173.sdf
Basic Properties
Compound ID
E3L034173
Internal ID
BDB034173
Molecular formula
C22H20F3N5O2
Molecular weight
443.429000
Exact mass
443.156910
XLogP
2.9858
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
KMPYHGIMDJXSJN-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(C2=CCN(Cc3cnc4cc(C(F)(F)F)c(=O)[nH]c4c3)CC2)cn1
Aliases
BDBM684720 (preferred) N-methyl-5-[1-[[6-oxo-7-(trifluoromethyl)-5H-1,5-naphthyridin-3-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide (source_name) BDBM684720 (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:BDBM684720 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684720 Open - 10.7270/Q2KS6WV2
PubChem CID169090932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(C2=CCN(Cc3cnc4cc(C(F)(F)F)c(=O)[nH]c4c3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034173/BDB034173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034173/BDB034173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034173/BDB034173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034173/BDB034173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034173/BDB034173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM684720 IC50 2.7 nM Very high DOI: 10.7270/Q2KS6WV2 1