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BDBM50018758

E3L044019
Internal ID: BDB044019
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044019/BDB044019.sdf
Basic Properties
Compound ID
E3L044019
Internal ID
BDB044019
Molecular formula
C17H18N4O2
Molecular weight
310.357000
Exact mass
310.142976
XLogP
1.0652
TPSA
70.1300
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
QGSPNVHRGUIXIK-UHFFFAOYSA-N
SMILES
Cn1c(C(=O)N2CCNCC2)cc2[nH]c(=O)c3ccccc3c21
Aliases
BDBM50018758 (preferred) 1-methyl-2-(piperazine-1-carbonyl)-4H-pyrrolo[3,2-c]isoquinolin-5-one (source_name) BDBM50018758 (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:BDBM50018758 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018758 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID86298601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(C(=O)N2CCNCC2)cc2[nH]c(=O)c3ccccc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044019/BDB044019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044019/BDB044019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044019/BDB044019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044019/BDB044019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044019/BDB044019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018758 IC50 44 nM High DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1