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BDBM332722

E3L014376
Internal ID: BDB014376
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014376/BDB014376.sdf
Basic Properties
Compound ID
E3L014376
Internal ID
BDB014376
Molecular formula
C18H17F3N6O
Molecular weight
390.369000
Exact mass
390.141594
XLogP
2.4022
TPSA
91.1400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
COULKKGPMLMDRK-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(N3CCN(c4ccnc(C(F)(F)F)c4)CC3)nc12
Aliases
BDBM332722 (preferred) 2-(4-(2-trifluoromethylpyridin-4-yl)piperazin-1-yl)-1H-benzimidazole-4-carboxamide (source_name) BDBM332722 (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:BDBM332722 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332722 Open - 10.7270/Q2TT4T17
PubChem CID87055800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(N3CCN(c4ccnc(C(F)(F)F)c4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014376/BDB014376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014376/BDB014376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014376/BDB014376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014376/BDB014376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014376/BDB014376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332722 IC50 49 nM High DOI: 10.7270/Q2TT4T17 1