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BDBM50018749

E3L044010
Internal ID: BDB044010
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044010/BDB044010.sdf
Basic Properties
Compound ID
E3L044010
Internal ID
BDB044010
Molecular formula
C17H20N4O2
Molecular weight
312.373000
Exact mass
312.158626
XLogP
1.3112
TPSA
70.1300
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
JQQUGUJBDAFXIG-UHFFFAOYSA-N
SMILES
CN(C)CCNC(=O)c1cc2[nH]c(=O)c3ccccc3c2n1C
Aliases
BDBM50018749 (preferred) N-[2-(dimethylamino)ethyl]-1-methyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-2-carboxamide (source_name) BDBM50018749 (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:BDBM50018749 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018749 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCNC(=O)c1cc2[nH]c(=O)c3ccccc3c2n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044010/BDB044010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044010/BDB044010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044010/BDB044010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044010/BDB044010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044010/BDB044010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018749 IC50 1100 nM Low DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1