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BDBM50251656

E3L049927
Internal ID: BDB049927
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049927/BDB049927.sdf
Basic Properties
Compound ID
E3L049927
Internal ID
BDB049927
Molecular formula
C14H19N5O2
Molecular weight
289.339000
Exact mass
289.153875
XLogP
1.2160
TPSA
112.9000
HBA / HBD
3 / 4
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
Ki unknown 870.00000000 nM
1 activity record(s) imported
InChIKey
FNKQTDRFQXUIRH-UHFFFAOYSA-N
SMILES
CCNC(=O)NC(C)(C)c1nc2cccc(C(N)=O)c2[nH]1
Aliases
BDBM50251656 (preferred) 1-(2-(4-carbamoyl-1H-benzo[d]imidazol-2-yl)propan-2-yl)-3-ethylurea (source_name) BDBM50251656 (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:BDBM50251656 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251656 Open - 10.1016/j.bmcl.2008.06.023 PMID: 18586490
PubChem CID11959911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)NC(C)(C)c1nc2cccc(C(N)=O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049927/BDB049927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049927/BDB049927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049927/BDB049927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049927/BDB049927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049927/BDB049927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50251656 Ki 870 nM Moderate DOI: 10.1016/j.bmcl.2008.06.023
PMID: 18586490 		1