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BDBM519032

E3L021899
Internal ID: BDB021899
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021899/BDB021899.sdf
Basic Properties
Compound ID
E3L021899
Internal ID
BDB021899
Molecular formula
C21H22F3N3
Molecular weight
373.422000
Exact mass
373.176582
XLogP
5.2697
TPSA
31.9200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 < 4.00000000 nM
1 activity record(s) imported
InChIKey
ZHKAUKKNIMNBFJ-UHFFFAOYSA-N
SMILES
Cc1ccc2[nH]c(C3CCN(Cc4cccc(C(F)(F)F)c4)CC3)nc2c1
Aliases
BDBM519032 (preferred) 6-methyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole (source_name) BDBM519032 (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:BDBM519032 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519032 Open - 10.7270/Q2736V2B
PubChem CID24731944 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2[nH]c(C3CCN(Cc4cccc(C(F)(F)F)c4)CC3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021899/BDB021899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021899/BDB021899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021899/BDB021899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021899/BDB021899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021899/BDB021899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519032 IC50 <4 nM Very high DOI: 10.7270/Q2736V2B 1