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BDBM50018747

E3L044008
Internal ID: BDB044008
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044008/BDB044008.sdf
Basic Properties
Compound ID
E3L044008
Internal ID
BDB044008
Molecular formula
C18H20N4O2
Molecular weight
324.384000
Exact mass
324.158626
XLogP
1.4553
TPSA
70.1300
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
GDBPIGSALGDYPY-UHFFFAOYSA-N
SMILES
Cn1c(C(=O)N2CCCNCC2)cc2[nH]c(=O)c3ccccc3c21
Aliases
BDBM50018747 (preferred) 2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one (source_name) BDBM50018747 (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:BDBM50018747 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018747 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID86298602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(C(=O)N2CCCNCC2)cc2[nH]c(=O)c3ccccc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044008/BDB044008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044008/BDB044008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044008/BDB044008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044008/BDB044008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044008/BDB044008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018747 IC50 100 nM High DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1