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US20250127903, Degronimer 1

E3L037057
Internal ID: BDB037057
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037057/BDB037057.sdf
Basic Properties
Compound ID
E3L037057
Internal ID
BDB037057
Molecular formula
C38H43ClN8O5S
Molecular weight
759.333000
Exact mass
758.276565
XLogP
5.2159
TPSA
169.4400
HBA / HBD
9 / 3
Rotatable bonds
14
Heavy atoms / rings
53 / 6
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
LMOZSBHBAMAJQB-XLTVJXRZSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)c1ccc(=O)n(C3CCC(=O)NC3=O)c1)c1nnc(C)n1-2
Aliases
BDBM734001 (preferred) US20250127903, Degronimer 1 (source_name) BDBM734001 (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:BDBM734001 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM734001 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM734001 Open - 10.7270/Q2FN1BRK
PubChem CID132118434 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)c1ccc(=O)n(C3CCC(=O)NC3=O)c1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037057/BDB037057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037057/BDB037057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037057/BDB037057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037057/BDB037057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037057/BDB037057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM734001 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records