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Adtl-bpi1901

E3L062737
Internal ID: BDB062737
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062737/BDB062737.sdf
Basic Properties
Compound ID
E3L062737
Internal ID
BDB062737
Molecular formula
C27H27N3O6
Molecular weight
489.528000
Exact mass
489.189986
XLogP
3.7808
TPSA
125.7600
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 4.60000000 nM
1 activity record(s) imported
InChIKey
LDUXKZCPPPHDPU-UHFFFAOYSA-N
SMILES
COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCOc4ccccc4C(N)=O)c(C)c3)nc2c1
Aliases
BDBM50605409 (preferred) Adtl-bpi1901 (source_name) BDBM50605409 (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:BDBM50605409 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605409 Open - 10.7270/Q2X06C52 PMID: 35442700
PubChem CID168297966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCOc4ccccc4C(N)=O)c(C)c3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062737/BDB062737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062737/BDB062737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062737/BDB062737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062737/BDB062737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062737/BDB062737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50605409 IC50 4.6 nM Very high DOI: 10.7270/Q2X06C52
PMID: 35442700 		1