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Degronimer 1

E3L028035
Internal ID: BDB028035
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028035/BDB028035.sdf
Basic Properties
Compound ID
E3L028035
Internal ID
BDB028035
Molecular formula
C42H52ClN9O3S
Molecular weight
798.458000
Exact mass
797.360235
XLogP
6.6858
TPSA
136.8500
HBA / HBD
10 / 3
Rotatable bonds
15
Heavy atoms / rings
56 / 7
Activity summary
Kd < 10000.00000000 nM
4 activity record(s) imported
InChIKey
KAFZWFVFEFZAKD-HTIIIDOHSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCN1CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)c1nnc(C)n1-2
Aliases
BDBM575365 (preferred) Degronimer 1 (source_name) BDBM575365 (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:BDBM575365 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575365 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575365 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146523655 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(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028035/BDB028035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028035/BDB028035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028035/BDB028035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028035/BDB028035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028035/BDB028035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575365 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575365 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records