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BDBM50341860

E3L053220
Internal ID: BDB053220
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053220/BDB053220.sdf
Basic Properties
Compound ID
E3L053220
Internal ID
BDB053220
Molecular formula
C23H23ClFN3O
Molecular weight
411.908000
Exact mass
411.151368
XLogP
4.8276
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
IBIQKJHXTSLLBQ-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCCN2CC=C(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12
Aliases
BDBM50341860 (preferred) 8-chloro-2-(4-(4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-yl)butyl)quinazolin-4(3H)-one (source_name) BDBM50341860 (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:BDBM50341860 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341860 Open - 10.1021/jm1010918 PMID: 21417348
PubChem CID136000589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCCN2CC=C(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053220/BDB053220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053220/BDB053220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053220/BDB053220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053220/BDB053220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053220/BDB053220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50341860 IC50 13 nM High DOI: 10.1021/jm1010918
PMID: 21417348 		1