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BDBM50501866

E3L058046
Internal ID: BDB058046
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058046/BDB058046.sdf
Basic Properties
Compound ID
E3L058046
Internal ID
BDB058046
Molecular formula
C27H23N5O6
Molecular weight
513.510000
Exact mass
513.164833
XLogP
1.9407
TPSA
145.0200
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 50.00000000 nM
1 activity record(s) imported
InChIKey
VZSJUSIMBFSOKB-BKUYFWCQSA-N
SMILES
COC(=O)c1cnc(N2CCN(C(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)CC2)nc1
Aliases
BDBM50501866 (preferred) methyl 2-[4-[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]piperazin-1-yl]pyrimidine-5-carboxylate (source_name) BDBM50501866 (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:BDBM50501866 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501866 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155545037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cnc(N2CCN(C(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)CC2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058046/BDB058046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058046/BDB058046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058046/BDB058046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058046/BDB058046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058046/BDB058046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501866 IC50 >50 nM Uncertain DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1