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US20250127903, Degronimer 2

E3L037058
Internal ID: BDB037058
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037058/BDB037058.sdf
Basic Properties
Compound ID
E3L037058
Internal ID
BDB037058
Molecular formula
C39H42ClN9O4S
Molecular weight
768.344000
Exact mass
767.276900
XLogP
6.6126
TPSA
165.2600
HBA / HBD
9 / 3
Rotatable bonds
13
Heavy atoms / rings
54 / 7
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
JJJLHAHLGMQOPW-UFXYQILXSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCC(=O)Nc1ccc3ncn(C4CCC(=O)NC4=O)c3c1)c1nnc(C)n1-2
Aliases
BDBM734002 (preferred) US20250127903, Degronimer 2 (source_name) BDBM734002 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM734002 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM734002 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM734002 Open - 10.7270/Q2FN1BRK
PubChem CID132118431 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)NCCCCCCCC(=O)Nc1ccc3ncn(C4CCC(=O)NC4=O)c3c1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037058/BDB037058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037058/BDB037058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037058/BDB037058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037058/BDB037058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037058/BDB037058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM734002 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records