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BDBM50322367

E3L052558
Internal ID: BDB052558
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052558/BDB052558.sdf
Basic Properties
Compound ID
E3L052558
Internal ID
BDB052558
Molecular formula
C22H23N3O
Molecular weight
345.446000
Exact mass
345.184112
XLogP
3.7166
TPSA
48.1300
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 5
Activity summary
Ki unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
YGWPGDARNHILRV-UHFFFAOYSA-N
SMILES
O=C1NCCc2c(-c3ccc(CN4CCCC4)cc3)[nH]c3cccc1c23
Aliases
BDBM50322367 (preferred) 5-(4-(pyrrolidin-1-ylmethyl)phenyl)-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-1-one (source_name) BDBM50322367 (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:BDBM50322367 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322367 Open - 10.1021/jm100012m PMID: 20364863
PubChem CID10450266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c(-c3ccc(CN4CCCC4)cc3)[nH]c3cccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052558/BDB052558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052558/BDB052558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052558/BDB052558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052558/BDB052558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052558/BDB052558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50322367 IC50 5.6 nM Very high DOI: 10.1021/jm100012m
PMID: 20364863 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50322367 Ki 1.4 nM Very high DOI: 10.1021/jm100012m
PMID: 20364863 		1