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BDBM636717

E3L031946
Internal ID: BDB031946
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031946/BDB031946.sdf
Basic Properties
Compound ID
E3L031946
Internal ID
BDB031946
Molecular formula
C31H24F4N8O4
Molecular weight
648.577000
Exact mass
648.185664
XLogP
4.1484
TPSA
170.8400
HBA / HBD
9 / 4
Rotatable bonds
7
Heavy atoms / rings
47 / 6
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
AROUQFRRWYAJHE-KQZWIPHESA-N
SMILES
Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
Aliases
BDBM636717 (preferred) BDBM636717 (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:BDBM636717 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636717 Open - 10.7270/Q2C82FFR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031946/BDB031946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031946/BDB031946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031946/BDB031946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031946/BDB031946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031946/BDB031946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM636717 IC50 >1000 nM Moderate DOI: 10.7270/Q2C82FFR 1