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BDBM787030

E3L042799
Internal ID: BDB042799
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042799/BDB042799.sdf
Basic Properties
Compound ID
E3L042799
Internal ID
BDB042799
Molecular formula
C17H21FN4O
Molecular weight
316.380000
Exact mass
316.169940
XLogP
2.4441
TPSA
61.0200
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 118.00000000 nM
1 activity record(s) imported
InChIKey
BBNOPVRAYOCVBY-IIMNLJJBSA-N
SMILES
C[C@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)[C@@H]1[C@@H]1CCCCN1C
Aliases
BDBM787030 (preferred) (11R,12S)-7-fluoro-11-methyl-12-[(2S)-1-methylpiperidin-2-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM787030 (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:BDBM787030 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787030 Open - 10.7270/Q28K7FWN
PubChem CID178185426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)[C@@H]1[C@@H]1CCCCN1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042799/BDB042799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042799/BDB042799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042799/BDB042799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042799/BDB042799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042799/BDB042799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787030 IC50 118 nM Moderate DOI: 10.7270/Q28K7FWN 1