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US12110286, Example 20b

E3L034727
Internal ID: BDB034727
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034727/BDB034727.sdf
Basic Properties
Compound ID
E3L034727
Internal ID
BDB034727
Molecular formula
C28H38ClN7O5
Molecular weight
588.109000
Exact mass
587.262295
XLogP
3.5125
TPSA
126.9800
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 977.00000000 nM
1 activity record(s) imported
InChIKey
JBTXLPXSSQXAHK-UHFFFAOYSA-N
SMILES
CN1CC(Cn2c(=O)n(C)c3ccc(Nc4nc(N5CC(C)(C)OC(C)(C)C5)ncc4Cl)cc32)(C(C)(C)O)OC1=O
Aliases
BDBM699566 (preferred) US12110286, Example 20b (source_name) BDBM699566 (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:BDBM699566 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699566 Open - 10.7270/Q2M049Z0
PubChem CID135386887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(Cn2c(=O)n(C)c3ccc(Nc4nc(N5CC(C)(C)OC(C)(C)C5)ncc4Cl)cc32)(C(C)(C)O)OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034727/BDB034727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034727/BDB034727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034727/BDB034727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034727/BDB034727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034727/BDB034727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699566 IC50 977 nM Moderate DOI: 10.7270/Q2M049Z0 1