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BDBM787025

E3L042794
Internal ID: BDB042794
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042794/BDB042794.sdf
Basic Properties
Compound ID
E3L042794
Internal ID
BDB042794
Molecular formula
C24H25ClFN3O2
Molecular weight
441.934000
Exact mass
441.161933
XLogP
4.0107
TPSA
53.9300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 101.00000000 nM
1 activity record(s) imported
InChIKey
GTOYVVJITNBNSI-NYDQNWGQSA-N
SMILES
COCCN1CC[C@H]([C@H]2Nc3cc(F)cc4c3C(=NCC4=O)[C@@H]2c2ccccc2Cl)C1
Aliases
BDBM787025 (preferred) (3R,4R)-4-(2-chlorophenyl)-11-fluoro-3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (source_name) BDBM787025 (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:BDBM787025 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787025 Open - 10.7270/Q28K7FWN
PubChem CID178185423 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CC[C@H]([C@H]2Nc3cc(F)cc4c3C(=NCC4=O)[C@@H]2c2ccccc2Cl)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042794/BDB042794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042794/BDB042794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042794/BDB042794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042794/BDB042794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042794/BDB042794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787025 IC50 101 nM Moderate DOI: 10.7270/Q28K7FWN 1