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BDBM50501832

E3L058012
Internal ID: BDB058012
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058012/BDB058012.sdf
Basic Properties
Compound ID
E3L058012
Internal ID
BDB058012
Molecular formula
C27H22N4O4
Molecular weight
466.497000
Exact mass
466.164105
XLogP
3.5589
TPSA
127.1700
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
YNOAURUBJUTHDB-HMAPJEAMSA-N
SMILES
Cc1ccc2[nH]c(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)nc2c1
Aliases
BDBM50501832 (preferred) (2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501832 (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:BDBM50501832 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501832 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155518636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2[nH]c(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058012/BDB058012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058012/BDB058012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058012/BDB058012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058012/BDB058012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058012/BDB058012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501832 IC50 22 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		2 source records