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BDBM50309222

E3L051771
Internal ID: BDB051771
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051771/BDB051771.sdf
Basic Properties
Compound ID
E3L051771
Internal ID
BDB051771
Molecular formula
C24H26Cl2FN5O3
Molecular weight
522.408000
Exact mass
521.139673
XLogP
2.9467
TPSA
89.9200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
LVAOEBJMYZUGDP-UHFFFAOYSA-N
SMILES
CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
Aliases
BDBM50309222 (preferred) 6,7-dichloro-4-(4-fluoro-3-(4-(2-methyl-2-(methylamino)propanoyl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one (source_name) BDBM50309222 (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:BDBM50309222 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309222 Open - 10.1016/j.bmcl.2009.11.087; 10.1016/j.bmcl.2009.12.026 PMID: 20022747; 20031401
PubChem CID46216788 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)(C)C(=O)N1CCN(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/BDB051771/BDB051771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051771/BDB051771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051771/BDB051771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051771/BDB051771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051771/BDB051771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309222 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2009.11.087
PMID: 20022747 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309222 IC50 2.1 nM Very high DOI: 10.1016/j.bmcl.2009.12.026
PMID: 20031401 		1