< Back to small molecule database

US20250388593, Example 319

E3L004157
Internal ID: BDB004157
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004157/BDB004157.sdf
Basic Properties
Compound ID
E3L004157
Internal ID
BDB004157
Molecular formula
C42H49ClN10O3S
Molecular weight
809.441000
Exact mass
808.339834
XLogP
7.1146
TPSA
152.2900
HBA / HBD
10 / 2
Rotatable bonds
13
Heavy atoms / rings
57 / 8
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
QUYMFZQLECREDM-MUAQNSFOSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCn1ccc3c(N4CCC5(CCCC(=O)NC5=O)C4)ncnc31)c1nnc(C)n1-2
Aliases
BDBM95551 (preferred) US20250388593, Example 319 (source_name) BDBM95551 (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:BDBM95551 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95551 Open - 10.7270/Q2TX3M56
PubChem CID177778591 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)NCCCCCCCCn1ccc3c(N4CCC5(CCCC(=O)NC5=O)C4)ncnc31)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004157/BDB004157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004157/BDB004157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004157/BDB004157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004157/BDB004157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004157/BDB004157.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95551 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1