< Back to small molecule database

US20250388593, Example 342

E3L004179
Internal ID: BDB004179
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004179/BDB004179.sdf
Basic Properties
Compound ID
E3L004179
Internal ID
BDB004179
Molecular formula
C43H53ClN8O5S2
Molecular weight
861.535000
Exact mass
860.326886
XLogP
7.1211
TPSA
169.1100
HBA / HBD
10 / 4
Rotatable bonds
16
Heavy atoms / rings
59 / 7
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
IHSYJKYHOFQELK-YEUIJVHFSA-N
SMILES
CC1=C(C)C2C(c3ccc(Cl)cc3)N[C@@H](CC(=O)NCCCCCCCCNC(=O)CCc3ccc4c(c3)sc(=O)n4C3CCCC(=O)NC3=O)c3nnc(C)n3C2S1
Aliases
BDBM95573 (preferred) US20250388593, Example 342 (source_name) BDBM95573 (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:BDBM95573 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95573 Open - 10.7270/Q2TX3M56
PubChem CID178289707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(C)C2C(c3ccc(Cl)cc3)N[C@@H](CC(=O)NCCCCCCCCNC(=O)CCc3ccc4c(c3)sc(=O)n4C3CCCC(=O)NC3=O)c3nnc(C)n3C2S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004179/BDB004179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004179/BDB004179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004179/BDB004179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004179/BDB004179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004179/BDB004179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95573 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1