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BDBM50251619

E3L049922
Internal ID: BDB049922
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049922/BDB049922.sdf
Basic Properties
Compound ID
E3L049922
Internal ID
BDB049922
Molecular formula
C14H20N4O
Molecular weight
260.341000
Exact mass
260.163711
XLogP
1.8965
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
19 / 2
Activity summary
Ki unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
XYBZQRLHBMBCTQ-UHFFFAOYSA-N
SMILES
CCCNC(C)(C)c1nc2cccc(C(N)=O)c2[nH]1
Aliases
BDBM50251619 (preferred) 2-(2-(propylamino)propan-2-yl)-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50251619 (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:BDBM50251619 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251619 Open - 10.1016/j.bmcl.2008.06.023 PMID: 18586490
PubChem CID11959814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNC(C)(C)c1nc2cccc(C(N)=O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049922/BDB049922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049922/BDB049922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049922/BDB049922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049922/BDB049922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049922/BDB049922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50251619 Ki 10 nM Very high DOI: 10.1016/j.bmcl.2008.06.023
PMID: 18586490 		1