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BDBM50631627

E3L064386
Internal ID: BDB064386
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064386/BDB064386.sdf
Basic Properties
Compound ID
E3L064386
Internal ID
BDB064386
Molecular formula
C43H49ClN8O4S
Molecular weight
809.437000
Exact mass
808.328601
XLogP
6.5069
TPSA
141.8900
HBA / HBD
9 / 2
Rotatable bonds
12
Heavy atoms / rings
57 / 8
Activity summary
IC50 unknown 8.90000000 nM
2 activity record(s) imported
InChIKey
OKISKGIPUPRZPL-SFCXHYMASA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
Aliases
BDBM50631627 (preferred) BDBM50631627 (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:BDBM50631627 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631627 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)NCCCCCCN1CCC(c3ccc4c(c3)CN(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/BDB064386/BDB064386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064386/BDB064386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064386/BDB064386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064386/BDB064386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064386/BDB064386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631627 IC50 15 nM High DOI: 10.1021/acs.jmedchem.3c01613
PMID: 38096359 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631627 IC50 8.9 nM Very high DOI: 10.1021/acs.jmedchem.3c01613
PMID: 38096359 		1