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BDBM50579041

E3L061259
Internal ID: BDB061259
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061259/BDB061259.sdf
Basic Properties
Compound ID
E3L061259
Internal ID
BDB061259
Molecular formula
C30H30N2O7
Molecular weight
530.577000
Exact mass
530.205301
XLogP
4.6480
TPSA
123.6800
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
IYECASUEGHSUDT-UHFFFAOYSA-N
SMILES
Cc1cc(C)cc(COC(=O)N2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)c1
Aliases
BDBM50579041 (preferred) (3,5-Dimethylphenyl)methyl 4-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperazine-1-carboxylate (source_name) BDBM50579041 (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:BDBM50579041 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579041 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID164616240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)cc(COC(=O)N2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061259/BDB061259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061259/BDB061259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061259/BDB061259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061259/BDB061259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061259/BDB061259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579041 IC50 35 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1