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BDBM503606

E3L020960
Internal ID: BDB020960
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020960/BDB020960.sdf
Basic Properties
Compound ID
E3L020960
Internal ID
BDB020960
Molecular formula
C20H23N7O2
Molecular weight
393.451000
Exact mass
393.191323
XLogP
0.6040
TPSA
128.9700
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 278.00000000 nM
1 activity record(s) imported
InChIKey
SNIHOQWUMVGWSB-PPJCCZRMSA-N
SMILES
CN/C(C#N)=C\C(=N)N1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
Aliases
BDBM503606 (preferred) (Z)-4-imino-2-(methylamino)-4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]but-2-enenitrile (source_name) BDBM503606 (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:BDBM503606 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503606 Open - 10.7270/Q2WS8XB9
PubChem CID137291174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN/C(C#N)=C\C(=N)N1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020960/BDB020960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020960/BDB020960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020960/BDB020960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020960/BDB020960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020960/BDB020960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503606 IC50 278 nM Moderate DOI: 10.7270/Q2WS8XB9 1