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BDBM50018744

E3L044005
Internal ID: BDB044005
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044005/BDB044005.sdf
Basic Properties
Compound ID
E3L044005
Internal ID
BDB044005
Molecular formula
C25H26N4O3
Molecular weight
430.508000
Exact mass
430.200491
XLogP
2.9864
TPSA
70.5700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
SBKROWGVYPNEHV-UHFFFAOYSA-N
SMILES
COc1cccc(CN2CCN(C(=O)c3cc4[nH]c(=O)c5ccccc5c4n3C)CC2)c1
Aliases
BDBM50018744 (preferred) 2-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one (source_name) BDBM50018744 (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:BDBM50018744 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018744 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CN2CCN(C(=O)c3cc4[nH]c(=O)c5ccccc5c4n3C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044005/BDB044005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044005/BDB044005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044005/BDB044005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044005/BDB044005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044005/BDB044005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018744 IC50 400 nM Moderate DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1