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BDBM419783

E3L017663
Internal ID: BDB017663
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017663/BDB017663.sdf
Basic Properties
Compound ID
E3L017663
Internal ID
BDB017663
Molecular formula
C23H24F3N5O
Molecular weight
443.473000
Exact mass
443.193295
XLogP
3.6222
TPSA
64.2600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
DSMKOPZWVOUXJH-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2c2c1CCCN2
Aliases
BDBM419783 (preferred) 8-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419783 (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:BDBM419783 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419783 Open - 10.7270/Q2736T8M
PubChem CID124134749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017663/BDB017663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017663/BDB017663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017663/BDB017663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017663/BDB017663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017663/BDB017663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419783 IC50 14 nM High DOI: 10.7270/Q2736T8M 1