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BDBM50505629

E3L058228
Internal ID: BDB058228
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB058228/BDB058228.sdf
Basic Properties
Compound ID
E3L058228
Internal ID
BDB058228
Molecular formula
C48H47Cl2FN6O6
Molecular weight
893.844000
Exact mass
892.291817
XLogP
7.3234
TPSA
165.8100
HBA / HBD
7 / 5
Rotatable bonds
11
Heavy atoms / rings
63 / 9
Activity summary
IC50 unknown 5.50000000 nM
4 activity record(s) imported
InChIKey
RRSNDVCODIMOFX-MPKOGUQCSA-N
SMILES
O=C1CCC(N2Cc3c(CCCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
Aliases
BDBM50505629 (preferred) BDBM50505629 (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:BDBM50505629 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505629 Open - 10.1021/acs.jmedchem.9b00846 PMID: 31560543
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(CCCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058228/BDB058228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058228/BDB058228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058228/BDB058228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058228/BDB058228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058228/BDB058228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50505629 IC50 >10 nM Uncertain DOI: 10.1021/acs.jmedchem.9b00846
PMID: 31560543 		3 source records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50505629 IC50 5.5 nM Very high DOI: 10.1021/acs.jmedchem.9b00846
PMID: 31560543 		1