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BDBM27106

E3L000940
Internal ID: BDB000940
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000940/BDB000940.sdf
Basic Properties
Compound ID
E3L000940
Internal ID
BDB000940
Molecular formula
C13H16N4O
Molecular weight
244.298000
Exact mass
244.132411
XLogP
1.4285
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
CZGUWBMWWWXIOR-SNVBAGLBSA-N
SMILES
CN1CCC[C@@H]1c1nc2cccc(C(N)=O)c2[nH]1
Aliases
BDBM27106 (preferred) 2-[(2R)-1-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27106 (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:BDBM27106 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27106 Open - 10.1016/j.bmc.2008.05.044 PMID: 18541433
PubChem CID25190727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC[C@@H]1c1nc2cccc(C(N)=O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000940/BDB000940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000940/BDB000940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000940/BDB000940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000940/BDB000940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000940/BDB000940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27106 Ki 8 nM Very high DOI: 10.1016/j.bmc.2008.05.044
PMID: 18541433 		1