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Degronimer 2

E3L028036
Internal ID: BDB028036
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028036/BDB028036.sdf
Basic Properties
Compound ID
E3L028036
Internal ID
BDB028036
Molecular formula
C43H47ClN10O2
Molecular weight
771.370000
Exact mass
770.357198
XLogP
6.5324
TPSA
125.5700
HBA / HBD
9 / 2
Rotatable bonds
12
Heavy atoms / rings
56 / 9
Activity summary
Kd < 10000.00000000 nM
4 activity record(s) imported
InChIKey
CYZNLZCEQIHJMZ-UHFFFAOYSA-N
SMILES
Cc1nnc2n1-c1ccc(-c3cnn(CCCCCCN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)c3)cc1C(c1ccc(Cl)cc1)=NC21CC1
Aliases
BDBM575366 (preferred) Degronimer 2 (source_name) BDBM575366 (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:BDBM575366 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575366 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575366 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID137368289 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2n1-c1ccc(-c3cnn(CCCCCCN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)c3)cc1C(c1ccc(Cl)cc1)=NC21CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028036/BDB028036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028036/BDB028036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028036/BDB028036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028036/BDB028036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028036/BDB028036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575366 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575366 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records