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BDBM27160

E3L000994
Internal ID: BDB000994
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000994/BDB000994.sdf
Basic Properties
Compound ID
E3L000994
Internal ID
BDB000994
Molecular formula
C14H15F3N4O
Molecular weight
312.295000
Exact mass
312.119796
XLogP
2.2792
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 3300.00000000 nM
1 activity record(s) imported
InChIKey
ZSMHEAVFVSTGHJ-UHFFFAOYSA-N
SMILES
CC1(c2nc3c(C(N)=O)cc(C(F)(F)F)cc3[nH]2)CCCN1
Aliases
BDBM27160 (preferred) 2-(2-methylpyrrolidin-2-yl)-6-(trifluoromethyl)-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27160 (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:BDBM27160 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27160 Open - 10.1021/jm801171j PMID: 19143569
PubChem CID11961006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(c2nc3c(C(N)=O)cc(C(F)(F)F)cc3[nH]2)CCCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000994/BDB000994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000994/BDB000994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000994/BDB000994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000994/BDB000994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000994/BDB000994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27160 Ki 3300 nM Low DOI: 10.1021/jm801171j
PMID: 19143569 		1