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BDBM50569203

E3L060827
Internal ID: BDB060827
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060827/BDB060827.sdf
Basic Properties
Compound ID
E3L060827
Internal ID
BDB060827
Molecular formula
C38H35F4N9O3S
Molecular weight
773.817000
Exact mass
773.251970
XLogP
5.4237
TPSA
146.4600
HBA / HBD
11 / 2
Rotatable bonds
7
Heavy atoms / rings
55 / 8
Activity summary
IC50 unknown 197.00000000 nM
1 activity record(s) imported
InChIKey
IEZRNQOKFRKCBG-UHFFFAOYSA-N
SMILES
Cc1c(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc12
Aliases
BDBM50569203 (preferred) BDBM50569203 (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:BDBM50569203 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569203 Open - 10.1016/j.ejmech.2021.113357 PMID: 33740547
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060827/BDB060827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060827/BDB060827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060827/BDB060827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060827/BDB060827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060827/BDB060827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50569203 IC50 197 nM Moderate DOI: 10.1016/j.ejmech.2021.113357
PMID: 33740547 		1