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BDBM50622269

E3L063572
Internal ID: BDB063572
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB063572/BDB063572.sdf
Basic Properties
Compound ID
E3L063572
Internal ID
BDB063572
Molecular formula
C59H71N11O8
Molecular weight
1062.286000
Exact mass
1061.548708
XLogP
7.1163
TPSA
224.4100
HBA / HBD
13 / 4
Rotatable bonds
20
Heavy atoms / rings
78 / 10
Activity summary
IC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
HYZMVIWTOQSXRR-YLKGYVPLSA-N
SMILES
C[C@H]1CN(C(=O)CCCCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
Aliases
BDBM50622269 (preferred) BDBM50622269 (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:BDBM50622269 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622269 Open - 10.1021/acs.jmedchem.3c00176 PMID: 37195170
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(C(=O)CCCCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063572/BDB063572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063572/BDB063572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063572/BDB063572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063572/BDB063572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063572/BDB063572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50622269 IC50 5000 nM Low DOI: 10.1021/acs.jmedchem.3c00176
PMID: 37195170 		1