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BDBM50579049

E3L061267
Internal ID: BDB061267
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061267/BDB061267.sdf
Basic Properties
Compound ID
E3L061267
Internal ID
BDB061267
Molecular formula
C30H32N2O8
Molecular weight
548.592000
Exact mass
548.215866
XLogP
3.9204
TPSA
125.0700
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
MVYNRPRJQGXLAH-UHFFFAOYSA-N
SMILES
COc1ccc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)c(OC)c1OC
Aliases
BDBM50579049 (preferred) 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one (source_name) BDBM50579049 (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:BDBM50579049 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579049 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID164622111 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)c(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061267/BDB061267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061267/BDB061267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061267/BDB061267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061267/BDB061267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061267/BDB061267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579049 IC50 22 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1