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BDBM50592662

E3L062013
Internal ID: BDB062013
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062013/BDB062013.sdf
Basic Properties
Compound ID
E3L062013
Internal ID
BDB062013
Molecular formula
C34H32FN3O6
Molecular weight
597.643000
Exact mass
597.227514
XLogP
4.4705
TPSA
127.4500
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 134.00000000 nM
1 activity record(s) imported
InChIKey
JLDIVCFTWRUSPU-SHEKFCCPSA-N
SMILES
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CCNC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12
Aliases
BDBM50592662 (preferred) BDBM50592662 (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:BDBM50592662 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592662 Open - 10.7270/Q2FJ2MSP PMID: 35785724
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CCNC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062013/BDB062013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062013/BDB062013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062013/BDB062013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062013/BDB062013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062013/BDB062013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592662 IC50 134 nM Moderate DOI: 10.7270/Q2FJ2MSP
PMID: 35785724 		1