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BDBM786971

E3L042740
Internal ID: BDB042740
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042740/BDB042740.sdf
Basic Properties
Compound ID
E3L042740
Internal ID
BDB042740
Molecular formula
C22H17F6N3O
Molecular weight
453.386000
Exact mass
453.127581
XLogP
5.2310
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
VMPMKDUBSLLQEW-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cc(F)cc13)NC(C1CCC(F)(F)CC1)C2c1c(F)cc(F)cc1F
Aliases
BDBM786971 (preferred) 11-(4,4-Difluorocyclohexyl)-7-fluoro-12-(2,4,6-trifluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM786971 (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:BDBM786971 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM786971 Open - 10.7270/Q28K7FWN
PubChem CID170615490 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(C1CCC(F)(F)CC1)C2c1c(F)cc(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042740/BDB042740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042740/BDB042740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042740/BDB042740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042740/BDB042740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042740/BDB042740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM786971 IC50 15 nM High DOI: 10.7270/Q28K7FWN 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM786971 IC50 20 nM High DOI: 10.7270/Q28K7FWN 1