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BDBM50563975

E3L060700
Internal ID: BDB060700
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060700/BDB060700.sdf
Basic Properties
Compound ID
E3L060700
Internal ID
BDB060700
Molecular formula
C10H11Br2N3O2S
Molecular weight
397.092000
Exact mass
394.893872
XLogP
2.3959
TPSA
68.8700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
18 / 1
Activity summary
IC50 unknown 30.00000000 nM
3 activity record(s) imported
InChIKey
AEEVFFOEEWVLGF-LNKIKWGQSA-N
SMILES
COc1cc(/C=N/NC(N)=S)c(Br)c(Br)c1OC
Aliases
BDBM50563975 (preferred) (E)-2-(2,3-dibromo-4,5-dimethoxybenzylidene)hydrazine-1-carbothioamide (source_name) BDBM50563975 (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:BDBM50563975 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563975 Open - 10.1021/acs.jmedchem.8b01946; 10.1021/acs.jmedchem.1c00735; 10.7270/Q2TM7GRK PMID: 30844273; 34404206; 38776379
PubChem CID19617626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=N/NC(N)=S)c(Br)c(Br)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060700/BDB060700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060700/BDB060700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060700/BDB060700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060700/BDB060700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060700/BDB060700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50563975 IC50 43 nM High DOI: 10.7270/Q2TM7GRK
PMID: 38776379 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50563975 IC50 29500 nM Low DOI: 10.1021/acs.jmedchem.8b01946
PMID: 30844273 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50563975 IC50 30 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1