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BDBM27112

E3L000946
Internal ID: BDB000946
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000946/BDB000946.sdf
Basic Properties
Compound ID
E3L000946
Internal ID
BDB000946
Molecular formula
C17H22N4O
Molecular weight
298.390000
Exact mass
298.179361
XLogP
2.3937
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
Ki unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
NMAVQCGGQINJLI-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2nc(C3CCN(C4CCCC4)C3)[nH]c12
Aliases
BDBM27112 (preferred) 2-(1-cyclopentylpyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27112 (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:BDBM27112 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27112 Open - 10.1016/j.bmc.2008.05.044 PMID: 18541433
PubChem CID25190731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2nc(C3CCN(C4CCCC4)C3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000946/BDB000946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000946/BDB000946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000946/BDB000946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000946/BDB000946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000946/BDB000946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27112 Ki 5 nM Very high DOI: 10.1016/j.bmc.2008.05.044
PMID: 18541433 		1