< Back to small molecule database

BDBM50268267

E3L050466
Internal ID: BDB050466
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050466/BDB050466.sdf
Basic Properties
Compound ID
E3L050466
Internal ID
BDB050466
Molecular formula
C22H21F4N5O3
Molecular weight
479.434000
Exact mass
479.158052
XLogP
2.4850
TPSA
100.0900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 3.10000000 nM
1 activity record(s) imported
InChIKey
LLBQUOHKCAYWBR-AWEZNQCLSA-N
SMILES
O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CCC(F)(F)F)C1
Aliases
BDBM50268267 (preferred) (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxamide (source_name) BDBM50268267 (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:BDBM50268267 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268267 Open - 10.1016/j.bmc.2017.05.052 PMID: 28622906
PubChem CID137648174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CCC(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050466/BDB050466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050466/BDB050466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050466/BDB050466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050466/BDB050466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050466/BDB050466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50268267 IC50 3.1 nM Very high DOI: 10.1016/j.bmc.2017.05.052
PMID: 28622906 		1