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BDBM756625

E3L039622
Internal ID: BDB039622
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039622/BDB039622.sdf
Basic Properties
Compound ID
E3L039622
Internal ID
BDB039622
Molecular formula
C23H23N5O3
Molecular weight
417.469000
Exact mass
417.180090
XLogP
2.3511
TPSA
94.4700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 0.13000000 nM
1 activity record(s) imported
InChIKey
MVLQBTNVYGLHLJ-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3occc34)CC2)cn1
Aliases
BDBM756625 (preferred) N-methyl-5-[4-[(4-oxo-5H-furo[2,3-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM756625 (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:BDBM756625 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756625 Open - 10.7270/Q2X3536V
PubChem CID172560057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3occc34)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039622/BDB039622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039622/BDB039622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039622/BDB039622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039622/BDB039622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039622/BDB039622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756625 IC50 0.13 nM Very high DOI: 10.7270/Q2X3536V 1