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BDBM50631632

E3L064391
Internal ID: BDB064391
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064391/BDB064391.sdf
Basic Properties
Compound ID
E3L064391
Internal ID
BDB064391
Molecular formula
C44H45ClN8O4S
Molecular weight
817.416000
Exact mass
816.297301
XLogP
6.9401
TPSA
150.6800
HBA / HBD
9 / 3
Rotatable bonds
13
Heavy atoms / rings
58 / 8
Activity summary
IC50 unknown 21.00000000 nM
2 activity record(s) imported
InChIKey
GUKINEBETXGZNQ-TYIYNAFKSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNc1ccc(Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
Aliases
BDBM50631632 (preferred) BDBM50631632 (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:BDBM50631632 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631632 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)NCCCCCNc1ccc(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/BDB064391/BDB064391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064391/BDB064391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064391/BDB064391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064391/BDB064391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064391/BDB064391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631632 IC50 21 nM High DOI: 10.1021/acs.jmedchem.3c01613
PMID: 38096359 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631632 IC50 31 nM High DOI: 10.1021/acs.jmedchem.3c01613
PMID: 38096359 		1