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BDBM707215

E3L035138
Internal ID: BDB035138
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035138/BDB035138.sdf
Basic Properties
Compound ID
E3L035138
Internal ID
BDB035138
Molecular formula
C24H32N8O
Molecular weight
448.575000
Exact mass
448.269908
XLogP
2.2501
TPSA
90.6800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
QNFNMLQZIWMHKU-UHFFFAOYSA-N
SMILES
CCC1Cc2ncc(CN3CCN(C4C=NC(Nc5ccn(C)n5)=CC4)CC3)cc2NC1=O
Aliases
BDBM707215 (preferred) 3-ethyl-7-((4-(6-((1-methyl-1H-pyrazol-3-yl)amino)pyridin-3-yl)piperazin-1-yl)methyl)-1,5-naphthyridin-2 (1H)-one (source_name) BDBM707215 (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:BDBM707215 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707215 Open - 10.7270/Q2542T3K
PubChem CID172991706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1Cc2ncc(CN3CCN(C4C=NC(Nc5ccn(C)n5)=CC4)CC3)cc2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035138/BDB035138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035138/BDB035138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035138/BDB035138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035138/BDB035138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035138/BDB035138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707215 IC50 2 nM Very high DOI: 10.7270/Q2542T3K 1