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US12310975, Example 479

E3L038245
Internal ID: BDB038245
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038245/BDB038245.sdf
Basic Properties
Compound ID
E3L038245
Internal ID
BDB038245
Molecular formula
C43H48ClN9O9
Molecular weight
870.364000
Exact mass
869.326352
XLogP
3.4325
TPSA
206.6300
HBA / HBD
14 / 3
Rotatable bonds
12
Heavy atoms / rings
62 / 8
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
RSKRLZGFPPZJNF-OZIXFKSASA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(O[C@@H]5C[C@@H](Oc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CN(C)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
Aliases
BDBM743932 (preferred) US12310975, Example 479 (source_name) BDBM743932 (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:BDBM743932 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743932 Open - 10.7270/Q28G8R8N
PubChem CID156292901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC(O[C@@H]5C[C@@H](Oc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CN(C)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038245/BDB038245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038245/BDB038245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038245/BDB038245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038245/BDB038245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038245/BDB038245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743932 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1