< Back to small molecule database

US20250388593, Example 336

E3L004173
Internal ID: BDB004173
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004173/BDB004173.sdf
Basic Properties
Compound ID
E3L004173
Internal ID
BDB004173
Molecular formula
C45H53ClN10O5S
Molecular weight
881.504000
Exact mass
880.360963
XLogP
6.3255
TPSA
187.2600
HBA / HBD
10 / 3
Rotatable bonds
17
Heavy atoms / rings
62 / 7
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
DFTFWQKJEFLECJ-SFCXHYMASA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)CCc1ccc(-c3nn(C4CCCC(=O)NC4=O)c(=O)n3C)cc1)c1nnc(C)n1-2
Aliases
BDBM95567 (preferred) US20250388593, Example 336 (source_name) BDBM95567 (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:BDBM95567 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95567 Open - 10.7270/Q2TX3M56
PubChem CID177778480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)CCc1ccc(-c3nn(C4CCCC(=O)NC4=O)c(=O)n3C)cc1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004173/BDB004173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004173/BDB004173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004173/BDB004173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004173/BDB004173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004173/BDB004173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95567 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1