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Topoi/parp-1-IN-1

E3L064511
Internal ID: BDB064511
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064511/BDB064511.sdf
Basic Properties
Compound ID
E3L064511
Internal ID
BDB064511
Molecular formula
C36H38Br2N4O2
Molecular weight
718.534000
Exact mass
716.136151
XLogP
8.5345
TPSA
61.4600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
44 / 8
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
XZRLRBIWNWBCPX-XONQAIMGSA-N
SMILES
O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(Br)c(Br)cc2[nH]1
Aliases
BDBM50634762 (preferred) Topoi/parp-1-IN-1 (source_name) BDBM50634762 (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:BDBM50634762 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634762 Open - 10.7270/Q2XD168K PMID: 38554475
PubChem CID171364511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(Br)c(Br)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064511/BDB064511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064511/BDB064511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064511/BDB064511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064511/BDB064511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064511/BDB064511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50634762 IC50 90 nM High DOI: 10.7270/Q2XD168K
PMID: 38554475 		1