< Back to small molecule database

BDBM50018753

E3L044014
Internal ID: BDB044014
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044014/BDB044014.sdf
Basic Properties
Compound ID
E3L044014
Internal ID
BDB044014
Molecular formula
C18H19BrN4O2
Molecular weight
403.280000
Exact mass
402.069138
XLogP
2.2178
TPSA
70.1300
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
YLDLPUCCEKVTRR-UHFFFAOYSA-N
SMILES
Cn1c(C(=O)N2CCCNCC2)c(Br)c2[nH]c(=O)c3ccccc3c21
Aliases
BDBM50018753 (preferred) 3-bromo-2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one (source_name) BDBM50018753 (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:BDBM50018753 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018753 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(C(=O)N2CCCNCC2)c(Br)c2[nH]c(=O)c3ccccc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044014/BDB044014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044014/BDB044014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044014/BDB044014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044014/BDB044014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044014/BDB044014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018753 IC50 100 nM High DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1