< Back to small molecule database

BDBM332721

E3L014375
Internal ID: BDB014375
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014375/BDB014375.sdf
Basic Properties
Compound ID
E3L014375
Internal ID
BDB014375
Molecular formula
C18H19N7O2
Molecular weight
365.397000
Exact mass
365.160023
XLogP
0.4823
TPSA
134.2300
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
SVUDLEDXFQANGV-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(N2CCN(c3nc4c(C(N)=O)cccc4[nH]3)CC2)nc1
Aliases
BDBM332721 (preferred) 2-(4-(5-carbamoylpyridin-2-yl)piperazin-1-yl)-1H-benzimidazole-4-carboxamide (source_name) BDBM332721 (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:BDBM332721 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332721 Open - 10.7270/Q2TT4T17
PubChem CID87055878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(N2CCN(c3nc4c(C(N)=O)cccc4[nH]3)CC2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014375/BDB014375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014375/BDB014375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014375/BDB014375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014375/BDB014375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014375/BDB014375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332721 IC50 25 nM High DOI: 10.7270/Q2TT4T17 1