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BDBM50611323

E3L063074
Internal ID: BDB063074
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063074/BDB063074.sdf
Basic Properties
Compound ID
E3L063074
Internal ID
BDB063074
Molecular formula
C18H11N7O7S
Molecular weight
469.395000
Exact mass
469.044067
XLogP
1.9949
TPSA
205.0700
HBA / HBD
10 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 3610.00000000 nM
1 activity record(s) imported
InChIKey
MMIMAXKGHVXZFG-UHFFFAOYSA-N
SMILES
Nc1nn(-c2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
Aliases
BDBM50611323 (preferred) 4-Amino-6-(2,5-dinitrophenyl)-8-thiophen-2-yl-2-oxa-5,6,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-10,12-dione (source_name) BDBM50611323 (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:BDBM50611323 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611323 Open - 10.7270/Q2DV1Q3C PMID: 35694689
PubChem CID171344942 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nn(-c2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063074/BDB063074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063074/BDB063074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063074/BDB063074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063074/BDB063074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063074/BDB063074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611323 IC50 3610 nM Low DOI: 10.7270/Q2DV1Q3C
PMID: 35694689 		1