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US12310975, Example 162

E3L037949
Internal ID: BDB037949
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037949/BDB037949.sdf
Basic Properties
Compound ID
E3L037949
Internal ID
BDB037949
Molecular formula
C41H44ClN9O7
Molecular weight
810.312000
Exact mass
809.305222
XLogP
3.5232
TPSA
179.3800
HBA / HBD
13 / 2
Rotatable bonds
11
Heavy atoms / rings
58 / 8
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
GPBRHVJCSFBQNJ-UHFFFAOYSA-N
SMILES
CC(=O)COc1cc2cc(Nc3nc(N4CCC(CCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743636 (preferred) US12310975, Example 162 (source_name) BDBM743636 (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:BDBM743636 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743636 Open - 10.7270/Q28G8R8N
PubChem CID156292656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)COc1cc2cc(Nc3nc(N4CCC(CCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037949/BDB037949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037949/BDB037949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037949/BDB037949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037949/BDB037949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037949/BDB037949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743636 IC50 30 nM High DOI: 10.7270/Q28G8R8N 1