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BDBM50120723

E3L046099
Internal ID: BDB046099
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046099/BDB046099.sdf
Basic Properties
Compound ID
E3L046099
Internal ID
BDB046099
Molecular formula
C20H21N3O
Molecular weight
319.408000
Exact mass
319.168462
XLogP
3.1824
TPSA
48.1300
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
FCYQYEPRWPMDBZ-UHFFFAOYSA-N
SMILES
CN(C)Cc1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1
Aliases
BDBM50120723 (preferred) 2-(3-Dimethylaminomethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one (source_name) BDBM50120723 (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:BDBM50120723 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120723 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID9861852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046099/BDB046099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046099/BDB046099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046099/BDB046099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046099/BDB046099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046099/BDB046099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120723 Ki 8 nM Very high DOI: 10.1021/jm020259n
PMID: 12408707 		1