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US20250127903, Degronimer 4

E3L037060
Internal ID: BDB037060
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037060/BDB037060.sdf
Basic Properties
Compound ID
E3L037060
Internal ID
BDB037060
Molecular formula
C44H50ClN9O5S
Molecular weight
852.462000
Exact mass
851.334414
XLogP
5.8699
TPSA
162.2000
HBA / HBD
11 / 2
Rotatable bonds
14
Heavy atoms / rings
60 / 8
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
PALKZVIGHNYXLM-TXEYEHERSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCN1CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
Aliases
BDBM734004 (preferred) US20250127903, Degronimer 4 (source_name) BDBM734004 (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:BDBM734004 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM734004 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM734004 Open - 10.7270/Q2FN1BRK
PubChem CID132118090 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)NCCCCCCCCN1CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037060/BDB037060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037060/BDB037060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037060/BDB037060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037060/BDB037060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037060/BDB037060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM734004 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records