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US12110286, Example 35w

E3L034793
Internal ID: BDB034793
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034793/BDB034793.sdf
Basic Properties
Compound ID
E3L034793
Internal ID
BDB034793
Molecular formula
C23H27ClF2N6O2
Molecular weight
492.958000
Exact mass
492.185208
XLogP
3.7794
TPSA
88.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 1820.00000000 nM
1 activity record(s) imported
InChIKey
DFQHKNJMOLAZMY-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC5CC(C4)C5(F)F)ncc3Cl)ccc21
Aliases
BDBM699655 (preferred) US12110286, Example 35w (source_name) BDBM699655 (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:BDBM699655 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699655 Open - 10.7270/Q2M049Z0
PubChem CID135386954 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(N4CC5CC(C4)C5(F)F)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034793/BDB034793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034793/BDB034793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034793/BDB034793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034793/BDB034793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034793/BDB034793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699655 IC50 1820 nM Low DOI: 10.7270/Q2M049Z0 1