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BDBM786989

E3L042758
Internal ID: BDB042758
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042758/BDB042758.sdf
Basic Properties
Compound ID
E3L042758
Internal ID
BDB042758
Molecular formula
C21H18F4N4O
Molecular weight
418.394000
Exact mass
418.141674
XLogP
3.7295
TPSA
69.8100
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
GDJPFCXVQZBNPP-QFBILLFUSA-N
SMILES
O=c1[nH]nc2c3c(cc(F)cc13)N[C@@H](c1c(F)cc(F)cc1F)[C@@H]2C1CCNCC1
Aliases
BDBM786989 (preferred) (11R,12S)-7-fluoro-12-piperidin-4-yl-11-(2,4,6-trifluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM786989 (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:BDBM786989 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM786989 Open - 10.7270/Q28K7FWN
PubChem CID170450088 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](c1c(F)cc(F)cc1F)[C@@H]2C1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042758/BDB042758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042758/BDB042758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042758/BDB042758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042758/BDB042758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042758/BDB042758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM786989 IC50 30 nM High DOI: 10.7270/Q28K7FWN 1