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BDBM332715

E3L014371
Internal ID: BDB014371
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014371/BDB014371.sdf
Basic Properties
Compound ID
E3L014371
Internal ID
BDB014371
Molecular formula
C19H23N7O
Molecular weight
365.441000
Exact mass
365.196408
XLogP
1.8152
TPSA
103.1700
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 928.00000000 nM
1 activity record(s) imported
InChIKey
MKKPLKURTJTHQV-UHFFFAOYSA-N
SMILES
CCNc1cccnc1N1CCN(c2nc3c(C(N)=O)cccc3[nH]2)CC1
Aliases
BDBM332715 (preferred) 2-(4-(3-ethylaminopyridin-2-yl)piperazin-1-yl)-1H-benzimidazole-4-carboxamide (source_name) BDBM332715 (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:BDBM332715 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332715 Open - 10.7270/Q2TT4T17
PubChem CID87055876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cccnc1N1CCN(c2nc3c(C(N)=O)cccc3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014371/BDB014371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014371/BDB014371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014371/BDB014371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014371/BDB014371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014371/BDB014371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332715 IC50 928 nM Moderate DOI: 10.7270/Q2TT4T17 1