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US12310975, Example 177

E3L037964
Internal ID: BDB037964
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037964/BDB037964.sdf
Basic Properties
Compound ID
E3L037964
Internal ID
BDB037964
Molecular formula
C39H39ClN8O8
Molecular weight
783.242000
Exact mass
782.257938
XLogP
3.2166
TPSA
185.3700
HBA / HBD
13 / 2
Rotatable bonds
10
Heavy atoms / rings
56 / 8
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
CNZLIHNPCCZBAK-UHFFFAOYSA-N
SMILES
CC(=O)COc1cc2cc(Nc3nc(N4CCC(N5CCC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743651 (preferred) US12310975, Example 177 (source_name) BDBM743651 (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:BDBM743651 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743651 Open - 10.7270/Q28G8R8N
PubChem CID176371024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)COc1cc2cc(Nc3nc(N4CCC(N5CCC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037964/BDB037964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037964/BDB037964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037964/BDB037964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037964/BDB037964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037964/BDB037964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743651 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1