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US11161839, Example 12a

E3L022317
Internal ID: BDB022317
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022317/BDB022317.sdf
Basic Properties
Compound ID
E3L022317
Internal ID
BDB022317
Molecular formula
C27H34ClN7O2
Molecular weight
524.069000
Exact mass
523.246251
XLogP
4.2405
TPSA
95.3900
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 191.00000000 nM
1 activity record(s) imported
InChIKey
QPRQCCVADFXNHI-MRXNPFEDSA-N
SMILES
C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc12)C1CC1
Aliases
BDBM522314 (preferred) US11161839, Example 12a (source_name) BDBM522314 (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:BDBM522314 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522314 Open - 10.7270/Q2320024
PubChem CID142478361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022317/BDB022317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022317/BDB022317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022317/BDB022317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022317/BDB022317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022317/BDB022317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522314 IC50 191 nM Moderate DOI: 10.7270/Q2320024 1