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BDBM50120721

E3L046097
Internal ID: BDB046097
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046097/BDB046097.sdf
Basic Properties
Compound ID
E3L046097
Internal ID
BDB046097
Molecular formula
C18H16N2O
Molecular weight
276.339000
Exact mass
276.126263
XLogP
3.1312
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
Ki unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
WBUDVYBBJRDSFX-UHFFFAOYSA-N
SMILES
Cn1c(-c2ccccc2)c2c3c(cccc31)C(=O)NCC2
Aliases
BDBM50120721 (preferred) 1-Methyl-2-phenyl-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one (source_name) BDBM50120721 (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:BDBM50120721 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120721 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID10956768 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(-c2ccccc2)c2c3c(cccc31)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046097/BDB046097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046097/BDB046097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046097/BDB046097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046097/BDB046097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046097/BDB046097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120721 Ki 7 nM Very high DOI: 10.1021/jm020259n
PMID: 12408707 		1