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BDBM419779

E3L017659
Internal ID: BDB017659
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017659/BDB017659.sdf
Basic Properties
Compound ID
E3L017659
Internal ID
BDB017659
Molecular formula
C24H24ClF3N4O
Molecular weight
476.930000
Exact mass
476.159074
XLogP
4.8806
TPSA
51.3700
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 112.00000000 nM
1 activity record(s) imported
InChIKey
OUECWCFOGVJROT-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4Cl)CC3)ccc2c2c1CCCN2
Aliases
BDBM419779 (preferred) 8-[[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419779 (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:BDBM419779 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419779 Open - 10.7270/Q2736T8M
PubChem CID124134670 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)cc4Cl)CC3)ccc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017659/BDB017659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017659/BDB017659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017659/BDB017659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017659/BDB017659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017659/BDB017659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419779 IC50 112 nM Moderate DOI: 10.7270/Q2736T8M 1