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BDBM50632191

E3L064421
Internal ID: BDB064421
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064421/BDB064421.sdf
Basic Properties
Compound ID
E3L064421
Internal ID
BDB064421
Molecular formula
C53H56F2N7O10PS2
Molecular weight
1084.174000
Exact mass
1083.323576
XLogP
7.2041
TPSA
218.1400
HBA / HBD
11 / 3
Rotatable bonds
15
Heavy atoms / rings
75 / 8
Activity summary
Ki > 5000.00000000 nM
1 activity record(s) imported
InChIKey
RXSHMNKIJYRTDR-FBTAHYLKSA-N
SMILES
CN(CCCC#Cc1cccc2c1CN(C1CCC(=O)N(C)C1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(-c2nccs2)cc1
Aliases
BDBM50632191 (preferred) BDBM50632191 (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:BDBM50632191 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50632191 Open - 10.1021/acs.jmedchem.2c01665 PMID: 36735833
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCC#Cc1cccc2c1CN(C1CCC(=O)N(C)C1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(-c2nccs2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064421/BDB064421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064421/BDB064421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064421/BDB064421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064421/BDB064421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064421/BDB064421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50632191 Ki >5000 nM Low DOI: 10.1021/acs.jmedchem.2c01665
PMID: 36735833 		1