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US20230287003, Example 12w

E3L030822
Internal ID: BDB030822
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030822/BDB030822.sdf
Basic Properties
Compound ID
E3L030822
Internal ID
BDB030822
Molecular formula
C26H27ClF2N6O4S
Molecular weight
593.056000
Exact mass
592.147108
XLogP
3.7095
TPSA
118.4500
HBA / HBD
9 / 2
Rotatable bonds
4
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 1.86000000 nM
1 activity record(s) imported
InChIKey
WMWBITVQOPIJBZ-LGHDPPOTSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5CS(=O)(=O)C6)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM618579 (preferred) US20230287003, Example 12w (source_name) BDBM618579 (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:BDBM618579 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618579 Open - 10.7270/Q2RJ4PKC
PubChem CID155758505 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5CS(=O)(=O)C6)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030822/BDB030822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030822/BDB030822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030822/BDB030822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030822/BDB030822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030822/BDB030822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618579 IC50 1.86 nM Very high DOI: 10.7270/Q2RJ4PKC 1