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BDBM50322366

E3L052557
Internal ID: BDB052557
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052557/BDB052557.sdf
Basic Properties
Compound ID
E3L052557
Internal ID
BDB052557
Molecular formula
C18H22N4O
Molecular weight
310.401000
Exact mass
310.179361
XLogP
2.6141
TPSA
53.9200
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
BHBMWGCVSKOSHS-UHFFFAOYSA-N
SMILES
CCN1CCC(c2nn(C)c3[nH]c(=O)c4ccccc4c23)CC1
Aliases
BDBM50322366 (preferred) 1-(4-ethylcyclohexyl)-3-methyl-5-methylene-4,5-dihydro-3H-cyclopenta[a]naphthalene (source_name) BDBM50322366 (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:BDBM50322366 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322366 Open - 10.1021/jm100012m PMID: 20364863
PubChem CID135511907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCC(c2nn(C)c3[nH]c(=O)c4ccccc4c23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052557/BDB052557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052557/BDB052557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052557/BDB052557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052557/BDB052557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052557/BDB052557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50322366 IC50 25 nM High DOI: 10.1021/jm100012m
PMID: 20364863 		1