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BDBM50296564

E3L051323
Internal ID: BDB051323
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051323/BDB051323.sdf
Basic Properties
Compound ID
E3L051323
Internal ID
BDB051323
Molecular formula
C19H23F2N5O2
Molecular weight
391.422000
Exact mass
391.181981
XLogP
1.5940
TPSA
89.2600
HBA / HBD
3 / 4
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 390.00000000 nM
1 activity record(s) imported
InChIKey
ISKNTZZOIHSDKZ-UHFFFAOYSA-N
SMILES
O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)N3CCCNC(F)(F)C3)c21
Aliases
BDBM50296564 (preferred) 3,3-difluoro-N-(2-(6-oxo-6,7,8,9-tetrahydro-3H-pyrrolo[3,2-f]isoquinolin-1-yl)ethyl)-1,4-diazepane-1-carboxamide (source_name) BDBM50296564 (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:BDBM50296564 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50296564 Open - 10.1016/j.bmcl.2009.06.031 PMID: 19553107
PubChem CID45268394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)N3CCCNC(F)(F)C3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051323/BDB051323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051323/BDB051323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051323/BDB051323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051323/BDB051323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051323/BDB051323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50296564 IC50 390 nM Moderate DOI: 10.1016/j.bmcl.2009.06.031
PMID: 19553107 		1