< Back to small molecule database

US12110286, Example 1o

E3L034676
Internal ID: BDB034676
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034676/BDB034676.sdf
Basic Properties
Compound ID
E3L034676
Internal ID
BDB034676
Molecular formula
C21H24N6O4
Molecular weight
424.461000
Exact mass
424.185903
XLogP
2.0739
TPSA
115.6800
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2630.00000000 nM
2 activity record(s) imported
InChIKey
KBNMWKPQMJPTOG-CYBMUJFWSA-N
SMILES
CCOC(=O)c1cc(Nc2ccc3c(c2)n(CC[C@@H](C)O)c(=O)n3C)n2nccc2n1
Aliases
BDBM699505 (preferred) US12110286, Example 1o (source_name) BDBM699505 (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:BDBM699505 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699505 Open - 10.7270/Q2M049Z0
PubChem CID142478680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cc(Nc2ccc3c(c2)n(CC[C@@H](C)O)c(=O)n3C)n2nccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034676/BDB034676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034676/BDB034676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034676/BDB034676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034676/BDB034676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034676/BDB034676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699505 IC50 3311 nM Low DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699505 IC50 2630 nM Low DOI: 10.7270/Q2M049Z0 1