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BDBM50120710

E3L046087
Internal ID: BDB046087
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046087/BDB046087.sdf
Basic Properties
Compound ID
E3L046087
Internal ID
BDB046087
Molecular formula
C17H15N3O
Molecular weight
277.327000
Exact mass
277.121512
XLogP
2.7030
TPSA
70.9100
HBA / HBD
2 / 3
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
Ki unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
ZPIJDIIBTAAOBV-UHFFFAOYSA-N
SMILES
Nc1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1
Aliases
BDBM50120710 (preferred) 2-(3-Amino-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one (source_name) BDBM50120710 (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:BDBM50120710 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120710 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID11807998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046087/BDB046087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046087/BDB046087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046087/BDB046087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046087/BDB046087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046087/BDB046087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120710 Ki 7 nM Very high DOI: 10.1021/jm020259n
PMID: 12408707 		1