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BDBM50592664

E3L062015
Internal ID: BDB062015
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062015/BDB062015.sdf
Basic Properties
Compound ID
E3L062015
Internal ID
BDB062015
Molecular formula
C37H38FN3O8
Molecular weight
671.722000
Exact mass
671.264293
XLogP
4.1136
TPSA
145.9100
HBA / HBD
9 / 2
Rotatable bonds
13
Heavy atoms / rings
49 / 6
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
OSJCSKGJXSCVOK-DALFMPALSA-N
SMILES
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)COCCOCCNC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12
Aliases
BDBM50592664 (preferred) BDBM50592664 (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:BDBM50592664 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592664 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)COCCOCCNC(=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/BDB062015/BDB062015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062015/BDB062015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062015/BDB062015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062015/BDB062015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062015/BDB062015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592664 IC50 39 nM High DOI: 10.7270/Q2FJ2MSP
PMID: 35785724 		1