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BDBM50553813

E3L060448
Internal ID: BDB060448
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060448/BDB060448.sdf
Basic Properties
Compound ID
E3L060448
Internal ID
BDB060448
Molecular formula
C47H53FN8O8
Molecular weight
876.987000
Exact mass
876.397039
XLogP
4.4679
TPSA
211.0500
HBA / HBD
10 / 4
Rotatable bonds
19
Heavy atoms / rings
64 / 7
Activity summary
IC50 unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
HPBWDZVXFSTVMR-UHFFFAOYSA-N
SMILES
O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM50553813 (preferred) BDBM50553813 (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:BDBM50553813 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50553813 Open - 10.1021/acs.jmedchem.0c00821 PMID: 32924477
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060448/BDB060448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060448/BDB060448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060448/BDB060448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060448/BDB060448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060448/BDB060448.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50553813 IC50 2.3 nM Very high DOI: 10.1021/acs.jmedchem.0c00821
PMID: 32924477 		1