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BDBM786952

E3L042721
Internal ID: BDB042721
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042721/BDB042721.sdf
Basic Properties
Compound ID
E3L042721
Internal ID
BDB042721
Molecular formula
C19H13ClF3N3O
Molecular weight
391.780000
Exact mass
391.069924
XLogP
4.2828
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
IQEONIBNNUBUEH-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cc(F)cc13)NC(C1(F)CC1)C2c1ccc(Cl)cc1F
Aliases
BDBM786952 (preferred) 12-(4-Chloro-2-fluorophenyl)-7-fluoro-11-(1-fluorocyclopropyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM786952 (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:BDBM786952 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM786952 Open - 10.7270/Q28K7FWN
PubChem CID170450137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cc(F)cc13)NC(C1(F)CC1)C2c1ccc(Cl)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042721/BDB042721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042721/BDB042721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042721/BDB042721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042721/BDB042721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042721/BDB042721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM786952 IC50 4 nM Very high DOI: 10.7270/Q28K7FWN 1