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BDBM636720

E3L031949
Internal ID: BDB031949
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031949/BDB031949.sdf
Basic Properties
Compound ID
E3L031949
Internal ID
BDB031949
Molecular formula
C32H23F4N9O2S
Molecular weight
673.656000
Exact mass
673.163155
XLogP
5.2966
TPSA
135.8300
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
48 / 7
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
NHTFNTYBBURGHS-DQEYMECFSA-N
SMILES
Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1
Aliases
BDBM636720 (preferred) BDBM636720 (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:BDBM636720 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636720 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(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031949/BDB031949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031949/BDB031949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031949/BDB031949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031949/BDB031949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031949/BDB031949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM636720 IC50 50 nM High DOI: 10.7270/Q2C82FFR 1