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BDBM562155

E3L026703
Internal ID: BDB026703
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026703/BDB026703.sdf
Basic Properties
Compound ID
E3L026703
Internal ID
BDB026703
Molecular formula
C27H23F3N4O3
Molecular weight
508.500000
Exact mass
508.172225
XLogP
4.8880
TPSA
85.2500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
TWSOGQZTXWOLLS-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc(Cc1ccc(C(F)(F)F)cc1OC)n2-c1ccc2c(c1)CCC(=O)N2
Aliases
BDBM562155 (preferred) 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide (source_name) BDBM562155 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM562155 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562155 Open - 10.7270/Q26976S1
PubChem CID154591738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc(Cc1ccc(C(F)(F)F)cc1OC)n2-c1ccc2c(c1)CCC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026703/BDB026703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026703/BDB026703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026703/BDB026703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026703/BDB026703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026703/BDB026703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562155 Kd 17 nM High DOI: 10.7270/Q26976S1 1