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US11161839, Example 11f

E3L022312
Internal ID: BDB022312
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022312/BDB022312.sdf
Basic Properties
Compound ID
E3L022312
Internal ID
BDB022312
Molecular formula
C20H22ClN5O3
Molecular weight
415.881000
Exact mass
415.141117
XLogP
2.9169
TPSA
101.3000
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 741.00000000 nM
1 activity record(s) imported
InChIKey
NXWFJODBXYSTLT-MRXNPFEDSA-N
SMILES
COc1ncc(Cl)c(Nc2ccc3c(c2)c(N[C@H](CO)C2CC2)cc(=O)n3C)n1
Aliases
BDBM522309 (preferred) US11161839, Example 11f (source_name) BDBM522309 (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:BDBM522309 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522309 Open - 10.7270/Q2320024
PubChem CID142478240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(Cl)c(Nc2ccc3c(c2)c(N[C@H](CO)C2CC2)cc(=O)n3C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022312/BDB022312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022312/BDB022312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022312/BDB022312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022312/BDB022312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022312/BDB022312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522309 IC50 741 nM Moderate DOI: 10.7270/Q2320024 1