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BDBM50563976

E3L060701
Internal ID: BDB060701
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060701/BDB060701.sdf
Basic Properties
Compound ID
E3L060701
Internal ID
BDB060701
Molecular formula
C17H24Br2N4O3S
Molecular weight
524.279000
Exact mass
521.993586
XLogP
2.7491
TPSA
67.3500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
IC50 unknown 186000.00000000 nM
1 activity record(s) imported
InChIKey
HTLQCKDZZPPMBP-SRZZPIQSSA-N
SMILES
COc1cc(/C=N/NC(=S)NCCCN2CCOCC2)c(Br)c(Br)c1OC
Aliases
BDBM50563976 (preferred) 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea (source_name) BDBM50563976 (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:BDBM50563976 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563976 Open - 10.1021/acs.jmedchem.8b01946 PMID: 30844273
PubChem CID162667099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=N/NC(=S)NCCCN2CCOCC2)c(Br)c(Br)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060701/BDB060701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060701/BDB060701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060701/BDB060701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060701/BDB060701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060701/BDB060701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50563976 IC50 186000 nM Low DOI: 10.1021/acs.jmedchem.8b01946
PMID: 30844273 		1