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BDBM503613

E3L020967
Internal ID: BDB020967
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020967/BDB020967.sdf
Basic Properties
Compound ID
E3L020967
Internal ID
BDB020967
Molecular formula
C21H21FN4O2
Molecular weight
380.423000
Exact mass
380.164854
XLogP
2.6492
TPSA
70.9900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 189.00000000 nM
1 activity record(s) imported
InChIKey
IVINCWLIJUIQAU-UHFFFAOYSA-N
SMILES
Cn1ccc2c(=O)[nH]c(CCC(=O)N3CC=C(c4ccc(F)cc4)CC3)nc21
Aliases
BDBM503613 (preferred) 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (source_name) BDBM503613 (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:BDBM503613 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503613 Open - 10.7270/Q2WS8XB9
PubChem CID137304582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2c(=O)[nH]c(CCC(=O)N3CC=C(c4ccc(F)cc4)CC3)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020967/BDB020967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020967/BDB020967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020967/BDB020967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020967/BDB020967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020967/BDB020967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503613 IC50 189 nM Moderate DOI: 10.7270/Q2WS8XB9 1