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US12310975, Example 491

E3L038257
Internal ID: BDB038257
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038257/BDB038257.sdf
Basic Properties
Compound ID
E3L038257
Internal ID
BDB038257
Molecular formula
C39H39ClN8O9
Molecular weight
799.241000
Exact mass
798.252853
XLogP
2.6563
TPSA
203.3900
HBA / HBD
13 / 3
Rotatable bonds
12
Heavy atoms / rings
57 / 8
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
JTSZXYIMXJZBOB-QDLLFRBVSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC[C@H](COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc2n(CC2COC2)c1=O
Aliases
BDBM743944 (preferred) US12310975, Example 491 (source_name) BDBM743944 (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:BDBM743944 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743944 Open - 10.7270/Q28G8R8N
PubChem CID176371134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC[C@H](COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc2n(CC2COC2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038257/BDB038257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038257/BDB038257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038257/BDB038257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038257/BDB038257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038257/BDB038257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743944 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1