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2-(4-prop-2-ynoxyphenyl)-1H-benzimidazole-4-carboxamide

E3L056616
Internal ID: BDB056616
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056616/BDB056616.sdf
Basic Properties
Compound ID
E3L056616
Internal ID
BDB056616
Molecular formula
C17H13N3O2
Molecular weight
291.310000
Exact mass
291.100777
XLogP
2.3408
TPSA
81.0000
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
NUYAGTXNYLWDAR-UHFFFAOYSA-N
SMILES
C#CCOc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
Aliases
BDBM50446670 (preferred) 2-(4-prop-2-ynoxyphenyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50446670 (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:BDBM50446670 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446670 Open - 10.1016/j.bmc.2014.01.019 PMID: 24503274
PubChem CID76335856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCOc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056616/BDB056616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056616/BDB056616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056616/BDB056616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056616/BDB056616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056616/BDB056616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50446670 IC50 26 nM High DOI: 10.1016/j.bmc.2014.01.019
PMID: 24503274 		1