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BDBM786957

E3L042726
Internal ID: BDB042726
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042726/BDB042726.sdf
Basic Properties
Compound ID
E3L042726
Internal ID
BDB042726
Molecular formula
C27H27F5N4O
Molecular weight
518.530000
Exact mass
518.210503
XLogP
5.5563
TPSA
61.0200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
SOKOOSPIIGVCRF-ZEQRLZLVSA-N
SMILES
O=c1[nH]nc2c3c(cc(F)cc13)N[C@@H](C1CCN(C3CCC(F)(F)CC3)CC1)[C@@H]2c1ccc(F)cc1F
Aliases
BDBM786957 (preferred) (11S,12S)-11-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-12-(2,4-difluorophenyl)-7-fluoro-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM786957 (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:BDBM786957 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM786957 Open - 10.7270/Q28K7FWN
PubChem CID170450156 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)N[C@@H](C1CCN(C3CCC(F)(F)CC3)CC1)[C@@H]2c1ccc(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042726/BDB042726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042726/BDB042726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042726/BDB042726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042726/BDB042726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042726/BDB042726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM786957 IC50 7 nM Very high DOI: 10.7270/Q28K7FWN 1