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BDBM50251659

E3L049930
Internal ID: BDB049930
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049930/BDB049930.sdf
Basic Properties
Compound ID
E3L049930
Internal ID
BDB049930
Molecular formula
C16H22N4O
Molecular weight
286.379000
Exact mass
286.179361
XLogP
2.3812
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
Ki unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
YFOLFXVCGRQQMD-UHFFFAOYSA-N
SMILES
CN(C1CCC1)C(C)(C)c1nc2cccc(C(N)=O)c2[nH]1
Aliases
BDBM50251659 (preferred) 2-(2-(cyclobutyl(methyl)amino)propan-2-yl)-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50251659 (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:BDBM50251659 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251659 Open - 10.1016/j.bmcl.2008.06.023 PMID: 18586490
PubChem CID44567955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C1CCC1)C(C)(C)c1nc2cccc(C(N)=O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049930/BDB049930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049930/BDB049930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049930/BDB049930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049930/BDB049930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049930/BDB049930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50251659 Ki 19 nM High DOI: 10.1016/j.bmcl.2008.06.023
PMID: 18586490 		1