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BDBM50563974

E3L060699
Internal ID: BDB060699
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060699/BDB060699.sdf
Basic Properties
Compound ID
E3L060699
Internal ID
BDB060699
Molecular formula
C9H9Br2N3O2S
Molecular weight
383.065000
Exact mass
380.878222
XLogP
2.0929
TPSA
79.8700
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
17 / 1
Activity summary
IC50 unknown 254000.00000000 nM
1 activity record(s) imported
InChIKey
DCYAFJGJCMOOSL-QLKAYGNNSA-N
SMILES
COc1cc(/C=N/NC(N)=S)c(Br)c(Br)c1O
Aliases
BDBM50563974 (preferred) [(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (source_name) BDBM50563974 (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:BDBM50563974 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563974 Open - 10.1021/acs.jmedchem.8b01946 PMID: 30844273
PubChem CID135851175 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)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060699/BDB060699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060699/BDB060699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060699/BDB060699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060699/BDB060699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060699/BDB060699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50563974 IC50 254000 nM Low DOI: 10.1021/acs.jmedchem.8b01946
PMID: 30844273 		1