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BDBM50309394

E3L051850
Internal ID: BDB051850
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051850/BDB051850.sdf
Basic Properties
Compound ID
E3L051850
Internal ID
BDB051850
Molecular formula
C21H23FN4O2
Molecular weight
382.439000
Exact mass
382.180504
XLogP
2.1014
TPSA
69.6100
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
FAUHOUDPXZQRLB-UHFFFAOYSA-N
SMILES
Cc1cc2c(=O)[nH]cc(Cc3ccc(F)c(C(=O)N4CCCNCC4)c3)n2c1
Aliases
BDBM50309394 (preferred) 4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7-methylpyrrolo[1,2-a]pyrazin-1(2H)-one (source_name) BDBM50309394 (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:BDBM50309394 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309394 Open - 10.1016/j.bmcl.2009.12.026 PMID: 20031401
PubChem CID46230515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(=O)[nH]cc(Cc3ccc(F)c(C(=O)N4CCCNCC4)c3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051850/BDB051850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051850/BDB051850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051850/BDB051850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051850/BDB051850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051850/BDB051850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309394 IC50 1.6 nM Very high DOI: 10.1016/j.bmcl.2009.12.026
PMID: 20031401 		1