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US11161839, Example 1j

E3L022217
Internal ID: BDB022217
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022217/BDB022217.sdf
Basic Properties
Compound ID
E3L022217
Internal ID
BDB022217
Molecular formula
C22H18ClN7O
Molecular weight
431.887000
Exact mass
431.126136
XLogP
4.1653
TPSA
108.5200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 513.00000000 nM
2 activity record(s) imported
InChIKey
QLMDWPKIOMOMPN-UHFFFAOYSA-N
SMILES
CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1cnccn1
Aliases
BDBM522214 (preferred) US11161839, Example 1j (source_name) BDBM522214 (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:BDBM522214 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522214 Open - 10.7270/Q2320024
PubChem CID135387457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1cnccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022217/BDB022217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022217/BDB022217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022217/BDB022217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022217/BDB022217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022217/BDB022217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522214 IC50 513 nM Moderate DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522214 IC50 537 nM Moderate DOI: 10.7270/Q2320024 1