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BDBM50631631

E3L064390
Internal ID: BDB064390
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064390/BDB064390.sdf
Basic Properties
Compound ID
E3L064390
Internal ID
BDB064390
Molecular formula
C43H43ClN8O4S
Molecular weight
803.389000
Exact mass
802.281651
XLogP
6.5500
TPSA
150.6800
HBA / HBD
9 / 3
Rotatable bonds
12
Heavy atoms / rings
57 / 8
Activity summary
IC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
MFAVXSAHTAKLRF-SFCXHYMASA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNc1ccc(Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
Aliases
BDBM50631631 (preferred) BDBM50631631 (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:BDBM50631631 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631631 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)NCCCCNc1ccc(Cc3ccc4c(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/BDB064390/BDB064390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064390/BDB064390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064390/BDB064390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064390/BDB064390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064390/BDB064390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631631 IC50 25 nM High DOI: 10.1021/acs.jmedchem.3c01613
PMID: 38096359 		2 source records