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BDBM50631634

E3L064393
Internal ID: BDB064393
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064393/BDB064393.sdf
Basic Properties
Compound ID
E3L064393
Internal ID
BDB064393
Molecular formula
C44H49ClN8O4S
Molecular weight
821.448000
Exact mass
820.328601
XLogP
6.5069
TPSA
141.8900
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
58 / 9
Activity summary
IC50 unknown 28.00000000 nM
2 activity record(s) imported
InChIKey
ZKMPZGMDXOECHS-SFCXHYMASA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCC3(CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)c1nnc(C)n1-2
Aliases
BDBM50631634 (preferred) BDBM50631634 (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:BDBM50631634 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631634 Open - 10.1021/acs.jmedchem.3c01613 PMID: 38096359
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)NCCN1CCC3(CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064393/BDB064393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064393/BDB064393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064393/BDB064393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064393/BDB064393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064393/BDB064393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631634 IC50 28 nM High DOI: 10.1021/acs.jmedchem.3c01613
PMID: 38096359 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631634 IC50 77 nM High DOI: 10.1021/acs.jmedchem.3c01613
PMID: 38096359 		1