< Back to small molecule database

BDBM50586785

E3L061770
Internal ID: BDB061770
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061770/BDB061770.sdf
Basic Properties
Compound ID
E3L061770
Internal ID
BDB061770
Molecular formula
C25H27FN4O3
Molecular weight
450.514000
Exact mass
450.206719
XLogP
2.4335
TPSA
78.4100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 4.50000000 nM
1 activity record(s) imported
InChIKey
DQGBARZZIIDDAZ-MRXNPFEDSA-N
SMILES
C[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
Aliases
BDBM50586785 (preferred) 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (source_name) BDBM50586785 (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:BDBM50586785 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586785 Open - 10.1021/acs.jmedchem.1c01522 PMID: 34748333
PubChem CID130292584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061770/BDB061770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061770/BDB061770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061770/BDB061770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061770/BDB061770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061770/BDB061770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586785 IC50 4.5 nM Very high DOI: 10.1021/acs.jmedchem.1c01522
PMID: 34748333 		1