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US12110286, Example 15q

E3L034718
Internal ID: BDB034718
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034718/BDB034718.sdf
Basic Properties
Compound ID
E3L034718
Internal ID
BDB034718
Molecular formula
C22H26BrN7O2
Molecular weight
500.401000
Exact mass
499.133135
XLogP
3.5996
TPSA
102.7900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 813.00000000 nM
1 activity record(s) imported
InChIKey
NKDNBQBRUJLKCV-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(-c2ncc(Br)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)n1
Aliases
BDBM699555 (preferred) US12110286, Example 15q (source_name) BDBM699555 (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:BDBM699555 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699555 Open - 10.7270/Q2M049Z0
PubChem CID142478629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(-c2ncc(Br)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034718/BDB034718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034718/BDB034718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034718/BDB034718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034718/BDB034718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034718/BDB034718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699555 IC50 813 nM Moderate DOI: 10.7270/Q2M049Z0 1