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BDBM50018745

E3L044006
Internal ID: BDB044006
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044006/BDB044006.sdf
Basic Properties
Compound ID
E3L044006
Internal ID
BDB044006
Molecular formula
C24H23N5O4
Molecular weight
445.479000
Exact mass
445.175004
XLogP
2.8860
TPSA
104.4800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
BRLOXHLRMLECCH-UHFFFAOYSA-N
SMILES
Cn1c(C(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc2[nH]c(=O)c3ccccc3c21
Aliases
BDBM50018745 (preferred) 1-methyl-2-[4-[(4-nitrophenyl)methyl]piperazine-1-carbonyl]-4H-pyrrolo[3,2-c]isoquinolin-5-one (source_name) BDBM50018745 (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:BDBM50018745 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018745 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(C(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc2[nH]c(=O)c3ccccc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044006/BDB044006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044006/BDB044006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044006/BDB044006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044006/BDB044006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044006/BDB044006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018745 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1