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BDBM50579067

E3L061285
Internal ID: BDB061285
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061285/BDB061285.sdf
Basic Properties
Compound ID
E3L061285
Internal ID
BDB061285
Molecular formula
C24H25NO7
Molecular weight
439.464000
Exact mass
439.163102
XLogP
3.3519
TPSA
120.4400
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 93.00000000 nM
1 activity record(s) imported
InChIKey
KHTYUQMITQHDQX-UHFFFAOYSA-N
SMILES
CCOC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
Aliases
BDBM50579067 (preferred) Ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate (source_name) BDBM50579067 (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:BDBM50579067 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579067 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID164617508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061285/BDB061285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061285/BDB061285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061285/BDB061285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061285/BDB061285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061285/BDB061285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579067 IC50 93 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1