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BDBM50306283

E3L051677
Internal ID: BDB051677
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051677/BDB051677.sdf
Basic Properties
Compound ID
E3L051677
Internal ID
BDB051677
Molecular formula
C24H26N4O3
Molecular weight
418.497000
Exact mass
418.200491
XLogP
1.6051
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
ZPQRWSQBYNPWDX-UHFFFAOYSA-N
SMILES
O=C1NCC2c3c(cccc31)CCN2C(=O)c1cccc(C(=O)N2CCCNCC2)c1
Aliases
BDBM50306283 (preferred) 2-[3-(1,4-Diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (source_name) BDBM50306283 (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:BDBM50306283 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306283 Open - 10.1016/j.bmcl.2009.12.002 PMID: 20015648
PubChem CID24772197 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC2c3c(cccc31)CCN2C(=O)c1cccc(C(=O)N2CCCNCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051677/BDB051677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051677/BDB051677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051677/BDB051677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051677/BDB051677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051677/BDB051677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306283 IC50 50 nM High DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1