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US12310975, Example 285

E3L038059
Internal ID: BDB038059
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038059/BDB038059.sdf
Basic Properties
Compound ID
E3L038059
Internal ID
BDB038059
Molecular formula
C42H44ClN11O6
Molecular weight
834.338000
Exact mass
833.316456
XLogP
4.3023
TPSA
192.0000
HBA / HBD
14 / 2
Rotatable bonds
8
Heavy atoms / rings
60 / 9
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
ZSDKMILDBPWLQT-UHFFFAOYSA-N
SMILES
Cc1nnc(-c2cc3cc(Nc4nc(N5CCN(C(C)(C)C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ncc4Cl)ccc3n(C)c2=O)o1
Aliases
BDBM743746 (preferred) US12310975, Example 285 (source_name) BDBM743746 (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:BDBM743746 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743746 Open - 10.7270/Q28G8R8N
PubChem CID176371070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(-c2cc3cc(Nc4nc(N5CCN(C(C)(C)C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ncc4Cl)ccc3n(C)c2=O)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038059/BDB038059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038059/BDB038059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038059/BDB038059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038059/BDB038059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038059/BDB038059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743746 IC50 30 nM High DOI: 10.7270/Q28G8R8N 1