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US11192880, Example Ia

E3L022789
Internal ID: BDB022789
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022789/BDB022789.sdf
Basic Properties
Compound ID
E3L022789
Internal ID
BDB022789
Molecular formula
C24H27ClF2N6O3
Molecular weight
520.968000
Exact mass
520.180123
XLogP
3.5778
TPSA
101.3800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
UTHNWHQCMSDFJE-OKILXGFUSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](C)C(F)(F)[C@@H](C)C4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM528569 (preferred) US11192880, Example Ia (source_name) BDBM528569 (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:BDBM528569 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528569 Open - 10.7270/Q26976RK
PubChem CID142606275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](C)C(F)(F)[C@@H](C)C4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022789/BDB022789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022789/BDB022789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022789/BDB022789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022789/BDB022789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022789/BDB022789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM528569 IC50 900 nM Moderate DOI: 10.7270/Q26976RK 1