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BDBM50179061

E3L047654
Internal ID: BDB047654
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047654/BDB047654.sdf
Basic Properties
Compound ID
E3L047654
Internal ID
BDB047654
Molecular formula
C24H29N5O2
Molecular weight
419.529000
Exact mass
419.232125
XLogP
2.1257
TPSA
126.0300
HBA / HBD
4 / 5
Rotatable bonds
7
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
BYWVXVRUERPOIU-UHFFFAOYSA-N
SMILES
NCCCCC(N)C(=O)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
Aliases
BDBM50179061 (preferred) 2,6-diamino-N-[(8-oxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)methyl]hexanamide (source_name) BDBM50179061 (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:BDBM50179061 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179061 Open - 10.1016/j.bmcl.2005.11.086 PMID: 16359865
PubChem CID44408373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCCC(N)C(=O)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047654/BDB047654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047654/BDB047654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047654/BDB047654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047654/BDB047654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047654/BDB047654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50179061 IC50 80 nM High DOI: 10.1016/j.bmcl.2005.11.086
PMID: 16359865 		1