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BDBM50601779

E3L062432
Internal ID: BDB062432
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062432/BDB062432.sdf
Basic Properties
Compound ID
E3L062432
Internal ID
BDB062432
Molecular formula
C22H26N6O2
Molecular weight
406.490000
Exact mass
406.211724
XLogP
1.5623
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
IFWBMCSAZFPFMU-UHFFFAOYSA-N
SMILES
CCc1cc2ccc(CN3CCN(c4cnc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM50601779 (preferred) 5-[4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyrimidine-2-carboxamide (source_name) BDBM50601779 (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:BDBM50601779 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601779 Open - 10.7270/Q2Z03D7J PMID: 34570508
PubChem CID168280912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ccc(CN3CCN(c4cnc(C(=O)NC)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062432/BDB062432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062432/BDB062432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062432/BDB062432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062432/BDB062432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062432/BDB062432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50601779 IC50 8 nM Very high DOI: 10.7270/Q2Z03D7J
PMID: 34570508 		1