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BDBM50536935

E3L059785
Internal ID: BDB059785
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059785/BDB059785.sdf
Basic Properties
Compound ID
E3L059785
Internal ID
BDB059785
Molecular formula
C24H25FN4O3
Molecular weight
436.487000
Exact mass
436.191069
XLogP
2.0913
TPSA
87.2000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
ZKLQWWOVTJLLRS-UHFFFAOYSA-N
SMILES
O=C(NC1CCN(CC2CC2)C1)c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F
Aliases
BDBM50536935 (preferred) N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluorobenzamide (source_name) BDBM50536935 (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:BDBM50536935 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536935 Open - 10.1016/j.ejmech.2019.01.024; 10.7270/Q28W3JD6; 10.7270/Q2Z60T8W PMID: 30684797; 33243532; 36512711
PubChem CID141726120 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCN(CC2CC2)C1)c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059785/BDB059785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059785/BDB059785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059785/BDB059785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059785/BDB059785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059785/BDB059785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536935 IC50 13 nM High DOI: 10.7270/Q2Z60T8W
PMID: 36512711 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536935 IC50 13 nM High DOI: 10.7270/Q28W3JD6
PMID: 33243532 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536935 IC50 13 nM High DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1