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BDBM419847

E3L017727
Internal ID: BDB017727
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017727/BDB017727.sdf
Basic Properties
Compound ID
E3L017727
Internal ID
BDB017727
Molecular formula
C25H26FN5O2
Molecular weight
447.514000
Exact mass
447.207053
XLogP
3.2278
TPSA
84.3900
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
WEKCQPVMVKJTQD-UHFFFAOYSA-N
SMILES
COc1cc(C#N)ccc1N1CCN(Cc2cc(F)c3c4c(c(=O)[nH]c3c2)CCCN4)CC1
Aliases
BDBM419847 (preferred) 4-[4-[(10-fluoro-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-3-methoxybenzonitrile (source_name) BDBM419847 (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:BDBM419847 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419847 Open - 10.7270/Q2736T8M
PubChem CID124134790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C#N)ccc1N1CCN(Cc2cc(F)c3c4c(c(=O)[nH]c3c2)CCCN4)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017727/BDB017727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017727/BDB017727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017727/BDB017727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017727/BDB017727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017727/BDB017727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419847 IC50 12 nM High DOI: 10.7270/Q2736T8M 1