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US12110286, Example 42d

E3L034809
Internal ID: BDB034809
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034809/BDB034809.sdf
Basic Properties
Compound ID
E3L034809
Internal ID
BDB034809
Molecular formula
C27H38ClN7O3
Molecular weight
544.100000
Exact mass
543.272466
XLogP
3.2366
TPSA
100.6800
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 288.00000000 nM
1 activity record(s) imported
InChIKey
LOBKMHQDXFKHAF-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCC(CN5CCOCC5)C4)ncc3Cl)ccc21
Aliases
BDBM699675 (preferred) US12110286, Example 42d (source_name) BDBM699675 (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:BDBM699675 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699675 Open - 10.7270/Q2M049Z0
PubChem CID142478694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCC(CN5CCOCC5)C4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034809/BDB034809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034809/BDB034809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034809/BDB034809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034809/BDB034809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034809/BDB034809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699675 IC50 288 nM Moderate DOI: 10.7270/Q2M049Z0 1