< Back to small molecule database

BDBM50120700

E3L046078
Internal ID: BDB046078
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046078/BDB046078.sdf
Basic Properties
Compound ID
E3L046078
Internal ID
BDB046078
Molecular formula
C18H15N3O2
Molecular weight
305.337000
Exact mass
305.116427
XLogP
2.7061
TPSA
73.9900
HBA / HBD
2 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
Ki unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
QKNOJBQUFNZCJE-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)c1[nH]c2cccc3c2c1CCNC3=O
Aliases
BDBM50120700 (preferred) 6-Oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-2-carboxylic acid phenylamide (source_name) BDBM50120700 (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:BDBM50120700 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120700 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID11833682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)c1[nH]c2cccc3c2c1CCNC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046078/BDB046078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046078/BDB046078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046078/BDB046078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046078/BDB046078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046078/BDB046078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120700 Ki 10 nM Very high DOI: 10.1021/jm020259n
PMID: 12408707 		1