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BDBM519041

E3L021906
Internal ID: BDB021906
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021906/BDB021906.sdf
Basic Properties
Compound ID
E3L021906
Internal ID
BDB021906
Molecular formula
C20H21F3N4
Molecular weight
374.410000
Exact mass
374.171831
XLogP
3.8995
TPSA
35.1600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 46296.00000000 nM
1 activity record(s) imported
InChIKey
RQDBGRPJEDHJLO-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cccc(CN2CCN(Cc3nc4ccccc4[nH]3)CC2)c1
Aliases
BDBM519041 (preferred) 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-benzimidazole (source_name) BDBM519041 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM519041 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519041 Open - 10.7270/Q2736V2B
PubChem CID44087579 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cccc(CN2CCN(Cc3nc4ccccc4[nH]3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021906/BDB021906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021906/BDB021906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021906/BDB021906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021906/BDB021906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021906/BDB021906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519041 IC50 >46296 nM Low DOI: 10.7270/Q2736V2B 1