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BDBM50601767

E3L062420
Internal ID: BDB062420
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062420/BDB062420.sdf
Basic Properties
Compound ID
E3L062420
Internal ID
BDB062420
Molecular formula
C21H21ClF2N4O
Molecular weight
418.875000
Exact mass
418.137195
XLogP
3.6095
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
KYNSBOKWWDZNCG-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CCN(c3ccc(F)cc3F)CC2)nc2c(Cl)cccc12
Aliases
BDBM50601767 (preferred) 8-chloro-2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3H-quinazolin-4-one (source_name) BDBM50601767 (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:BDBM50601767 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601767 Open - 10.7270/Q2Z03D7J PMID: 34570508
PubChem CID168281542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CCN(c3ccc(F)cc3F)CC2)nc2c(Cl)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062420/BDB062420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062420/BDB062420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062420/BDB062420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062420/BDB062420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062420/BDB062420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50601767 IC50 7 nM Very high DOI: 10.7270/Q2Z03D7J
PMID: 34570508 		1