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US12110286, Example 20o

E3L034735
Internal ID: BDB034735
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034735/BDB034735.sdf
Basic Properties
Compound ID
E3L034735
Internal ID
BDB034735
Molecular formula
C22H20ClF3N8O3
Molecular weight
536.902000
Exact mass
536.129899
XLogP
3.6201
TPSA
120.8900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 603.00000000 nM
1 activity record(s) imported
InChIKey
WWVPYKUETQWAIX-UHFFFAOYSA-N
SMILES
CCC1(Cn2c(=O)n(C)c3ccc(Nc4nc(-n5ccc(C(F)(F)F)n5)ncc4Cl)cc32)CNC(=O)O1
Aliases
BDBM699579 (preferred) US12110286, Example 20o (source_name) BDBM699579 (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:BDBM699579 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699579 Open - 10.7270/Q2M049Z0
PubChem CID142478701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(Cn2c(=O)n(C)c3ccc(Nc4nc(-n5ccc(C(F)(F)F)n5)ncc4Cl)cc32)CNC(=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034735/BDB034735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034735/BDB034735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034735/BDB034735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034735/BDB034735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034735/BDB034735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699579 IC50 603 nM Moderate DOI: 10.7270/Q2M049Z0 1