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BDBM139686

E3L006105
Internal ID: BDB006105
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006105/BDB006105.sdf
Basic Properties
Compound ID
E3L006105
Internal ID
BDB006105
Molecular formula
C17H15N5O3S
Molecular weight
369.406000
Exact mass
369.089560
XLogP
1.6655
TPSA
116.3100
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 171.00000000 nM
1 activity record(s) imported
InChIKey
CHTWJKKJXMYHGC-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)NCC2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1
Aliases
BDBM139686 (preferred) 4-methyl-N-[(4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-11-yl)methyl]benzenesulfonamide (source_name) BDBM139686 (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:BDBM139686 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139686 Open - 10.7270/Q21J98GF
PubChem CID135921443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)NCC2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006105/BDB006105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006105/BDB006105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006105/BDB006105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006105/BDB006105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006105/BDB006105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139686 IC50 171 nM Moderate DOI: 10.7270/Q21J98GF 1