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US12110286, Example 20s

E3L034739
Internal ID: BDB034739
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034739/BDB034739.sdf
Basic Properties
Compound ID
E3L034739
Internal ID
BDB034739
Molecular formula
C21H21ClF3N7O2
Molecular weight
495.893000
Exact mass
495.139735
XLogP
3.8925
TPSA
102.7900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
KHTVVSLSLLNYJP-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-n4cc(C(F)(F)F)cn4)ncc3Cl)ccc21
Aliases
BDBM699583 (preferred) US12110286, Example 20s (source_name) BDBM699583 (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:BDBM699583 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699583 Open - 10.7270/Q2M049Z0
PubChem CID148199229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-n4cc(C(F)(F)F)cn4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034739/BDB034739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034739/BDB034739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034739/BDB034739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034739/BDB034739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034739/BDB034739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699583 IC50 550 nM Moderate DOI: 10.7270/Q2M049Z0 1