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BDBM50649050

E3L065223
Internal ID: BDB065223
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065223/BDB065223.sdf
Basic Properties
Compound ID
E3L065223
Internal ID
BDB065223
Molecular formula
C23H25N7O2
Molecular weight
431.500000
Exact mass
431.206973
XLogP
1.5610
TPSA
98.6300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
INTJRMUSLNEGSA-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)n3nccc43)CC2)c(C)n1
Aliases
BDBM50649050 (preferred) N,6-dimethyl-5-[4-[(5-oxo-6H-pyrazolo[1,5-c]quinazolin-8-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM50649050 (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:BDBM50649050 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649050 Open - 10.7270/Q28P657G PMID: 38669910
PubChem CID171572902 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)n3nccc43)CC2)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065223/BDB065223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065223/BDB065223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065223/BDB065223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065223/BDB065223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065223/BDB065223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50649050 IC50 0.6 nM Very high DOI: 10.7270/Q28P657G
PMID: 38669910 		1