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BDBM50404379

E3L055210
Internal ID: BDB055210
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB055210/BDB055210.sdf
Basic Properties
Compound ID
E3L055210
Internal ID
BDB055210
Molecular formula
C60H76N10O14
Molecular weight
1161.324000
Exact mass
1160.554247
XLogP
2.8423
TPSA
319.9000
HBA / HBD
16 / 6
Rotatable bonds
25
Heavy atoms / rings
84 / 9
Activity summary
EC50 unknown 703.00000000 nM
1 activity record(s) imported
InChIKey
YZNSNVPSBDWZBQ-LNWDVATRSA-N
SMILES
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C(=O)NCCOCCOCCOc2cc3c4c(cccc4c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Aliases
BDBM50404379 (preferred) BDBM50404379 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50404379 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50404379 Open - 10.7270/Q2833X64 PMID: 35763424
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C(=O)NCCOCCOCCOc2cc3c4c(cccc4c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055210/BDB055210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055210/BDB055210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055210/BDB055210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055210/BDB055210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055210/BDB055210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50404379 EC50 703 nM Moderate DOI: 10.7270/Q2833X64
PMID: 35763424 		1