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BDBM50306267

E3L051661
Internal ID: BDB051661
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051661/BDB051661.sdf
Basic Properties
Compound ID
E3L051661
Internal ID
BDB051661
Molecular formula
C24H27N3O2
Molecular weight
389.499000
Exact mass
389.210327
XLogP
2.7354
TPSA
52.6500
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 0.50000000 nM
2 activity record(s) imported
InChIKey
ZIOARXINFVOVJJ-UHFFFAOYSA-N
SMILES
O=C1NCC2c3c(cccc31)CCN2C(=O)CN1CCC(c2ccccc2)CC1
Aliases
BDBM50306267 (preferred) 2-[2-(4-Phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (source_name) BDBM50306267 (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:BDBM50306267 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306267 Open - 10.1016/j.bmcl.2009.12.002 PMID: 20015648
PubChem CID24771951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC2c3c(cccc31)CCN2C(=O)CN1CCC(c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051661/BDB051661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051661/BDB051661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051661/BDB051661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051661/BDB051661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051661/BDB051661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306267 IC50 0.5 nM Very high DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306267 EC50 410 nM Moderate DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1