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US11161839, Example 26c

E3L022381
Internal ID: BDB022381
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022381/BDB022381.sdf
Basic Properties
Compound ID
E3L022381
Internal ID
BDB022381
Molecular formula
C27H27ClN10O
Molecular weight
543.035000
Exact mass
542.205783
XLogP
3.9848
TPSA
118.6800
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 589.00000000 nM
1 activity record(s) imported
InChIKey
AHYBGUGHRANQEQ-MRXNPFEDSA-N
SMILES
C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCc5c(cnn5C)C4)ncc3Cl)cc12)c1ncccn1
Aliases
BDBM522380 (preferred) US11161839, Example 26c (source_name) BDBM522380 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM522380 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522380 Open - 10.7270/Q2320024
PubChem CID162679699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCc5c(cnn5C)C4)ncc3Cl)cc12)c1ncccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022381/BDB022381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022381/BDB022381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022381/BDB022381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022381/BDB022381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022381/BDB022381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522380 IC50 589 nM Moderate DOI: 10.7270/Q2320024 1