< Back to small molecule database

BDBM50309389

E3L051845
Internal ID: BDB051845
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051845/BDB051845.sdf
Basic Properties
Compound ID
E3L051845
Internal ID
BDB051845
Molecular formula
C21H21Cl2FN4O2
Molecular weight
451.329000
Exact mass
450.102559
XLogP
3.4420
TPSA
60.8200
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
XWOJXDKXEJJHCO-UHFFFAOYSA-N
SMILES
CN1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
Aliases
BDBM50309389 (preferred) 6,7-dichloro-4-(4-fluoro-3-(4-methyl-1,4-diazepane-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one (source_name) BDBM50309389 (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:BDBM50309389 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309389 Open - 10.1016/j.bmcl.2009.12.026 PMID: 20031401
PubChem CID46230517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051845/BDB051845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051845/BDB051845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051845/BDB051845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051845/BDB051845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051845/BDB051845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309389 IC50 5 nM Very high DOI: 10.1016/j.bmcl.2009.12.026
PMID: 20031401 		1