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US20250215013, Example 44

E3L031371
Internal ID: BDB031371
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031371/BDB031371.sdf
Basic Properties
Compound ID
E3L031371
Internal ID
BDB031371
Molecular formula
C23H21F2N5O3
Molecular weight
453.449000
Exact mass
453.161246
XLogP
2.6293
TPSA
94.4700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 21.00000000 nM
4 activity record(s) imported
InChIKey
IXGZNTGACBFAFA-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5ccoc54)c3F)CC2)c(F)n1
Aliases
BDBM628437 (preferred) US20250215013, Example 44 (source_name) BDBM628437 (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:BDBM628437 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628437 Open - 10.7270/Q2K93CPN; 10.7270/Q2251PB3
PubChem CID169302803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5ccoc54)c3F)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031371/BDB031371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031371/BDB031371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031371/BDB031371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031371/BDB031371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031371/BDB031371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628437 IC50 56 nM High DOI: 10.7270/Q2251PB3 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628437 IC50 21 nM High DOI: 10.7270/Q2251PB3 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628437 IC50 21 nM High DOI: 10.7270/Q2K93CPN 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628437 IC50 56 nM High DOI: 10.7270/Q2K93CPN 1