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US12310975, Example 370

E3L038141
Internal ID: BDB038141
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038141/BDB038141.sdf
Basic Properties
Compound ID
E3L038141
Internal ID
BDB038141
Molecular formula
C41H48ClFN10O6
Molecular weight
831.350000
Exact mass
830.343085
XLogP
3.3400
TPSA
183.1300
HBA / HBD
12 / 4
Rotatable bonds
11
Heavy atoms / rings
59 / 7
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
DMWYTIZFYLGKKO-QBONCRILSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5[C@H](C)CN(c6cccc(C(=O)NC7CCC(=O)NC7=O)c6F)C[C@@H]5C)CC4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743828 (preferred) US12310975, Example 370 (source_name) BDBM743828 (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:BDBM743828 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743828 Open - 10.7270/Q28G8R8N
PubChem CID156293084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5[C@H](C)CN(c6cccc(C(=O)NC7CCC(=O)NC7=O)c6F)C[C@@H]5C)CC4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038141/BDB038141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038141/BDB038141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038141/BDB038141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038141/BDB038141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038141/BDB038141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743828 IC50 30 nM High DOI: 10.7270/Q28G8R8N 1