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BDBM503591

E3L020945
Internal ID: BDB020945
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020945/BDB020945.sdf
Basic Properties
Compound ID
E3L020945
Internal ID
BDB020945
Molecular formula
C22H22N6O3
Molecular weight
418.457000
Exact mass
418.175339
XLogP
0.8321
TPSA
126.2100
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
GYNGGIICQNEJEN-UHFFFAOYSA-N
SMILES
N#Cc1ccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)C(CO)C2)nc1
Aliases
BDBM503591 (preferred) 6-[3-(hydroxymethyl)-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (source_name) BDBM503591 (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:BDBM503591 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503591 Open - 10.7270/Q2WS8XB9
PubChem CID137291092 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)C(CO)C2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020945/BDB020945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020945/BDB020945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020945/BDB020945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020945/BDB020945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020945/BDB020945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503591 IC50 6 nM Very high DOI: 10.7270/Q2WS8XB9 1