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BDBM595703

E3L029621
Internal ID: BDB029621
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029621/BDB029621.sdf
Basic Properties
Compound ID
E3L029621
Internal ID
BDB029621
Molecular formula
C24H27N5O2
Molecular weight
417.513000
Exact mass
417.216475
XLogP
2.0936
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
RLAVYEUXFWGIHD-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCC5)CC2)cn1
Aliases
BDBM595703 (preferred) N-methyl-5-[4-[(4-oxo-1,2,3,5-tetrahydrocyclopenta[c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM595703 (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:BDBM595703 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595703 Open - 10.7270/Q2W95F3D
PubChem CID166021782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCC5)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029621/BDB029621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029621/BDB029621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029621/BDB029621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029621/BDB029621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029621/BDB029621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595703 IC50 31 nM High DOI: 10.7270/Q2W95F3D 1