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BDBM50579020

E3L061238
Internal ID: BDB061238
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061238/BDB061238.sdf
Basic Properties
Compound ID
E3L061238
Internal ID
BDB061238
Molecular formula
C31H17F3O8
Molecular weight
574.463000
Exact mass
574.087552
XLogP
6.7416
TPSA
141.3400
HBA / HBD
8 / 4
Rotatable bonds
3
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 502.00000000 nM
1 activity record(s) imported
InChIKey
QKELJHYVBHTGEK-UHFFFAOYSA-N
SMILES
O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(C(F)(F)F)cc5)oc34)c2)oc2cc(O)cc(O)c12
Aliases
BDBM50579020 (preferred) 8-[3-(5,7-Dihydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one (source_name) BDBM50579020 (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:BDBM50579020 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579020 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID164628740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(C(F)(F)F)cc5)oc34)c2)oc2cc(O)cc(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061238/BDB061238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061238/BDB061238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061238/BDB061238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061238/BDB061238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061238/BDB061238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579020 IC50 502 nM Moderate DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1