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US20230287003, Example 13h

E3L030831
Internal ID: BDB030831
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030831/BDB030831.sdf
Basic Properties
Compound ID
E3L030831
Internal ID
BDB030831
Molecular formula
C26H28ClF2N7O2
Molecular weight
544.006000
Exact mass
543.196107
XLogP
3.8364
TPSA
87.5500
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 8
Activity summary
IC50 unknown 3.72000000 nM
1 activity record(s) imported
InChIKey
ASCSVZFERIVZDN-LGHDPPOTSA-N
SMILES
CN1CC2CC(C1)N2c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC(F)(F)[C@H](C3CC3)N2)n1
Aliases
BDBM618590 (preferred) US20230287003, Example 13h (source_name) BDBM618590 (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:BDBM618590 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618590 Open - 10.7270/Q2RJ4PKC
PubChem CID155758484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC2CC(C1)N2c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC(F)(F)[C@H](C3CC3)N2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030831/BDB030831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030831/BDB030831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030831/BDB030831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030831/BDB030831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030831/BDB030831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618590 IC50 3.72 nM Very high DOI: 10.7270/Q2RJ4PKC 1