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US20230287003, Example 1h

E3L062304
Internal ID: BDB062304
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062304/BDB062304.sdf
Basic Properties
Compound ID
E3L062304
Internal ID
BDB062304
Molecular formula
C22H22ClN5O2
Molecular weight
423.904000
Exact mass
423.146203
XLogP
4.4212
TPSA
91.9700
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
PPADEHLCGUTNFC-UHFFFAOYSA-N
SMILES
CC1Nc2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)OCC1(C)C
Aliases
BDBM50597106 (preferred) US20230287003, Example 1h (source_name) BDBM50597106 (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:BDBM50597106 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597106 Open - 10.7270/Q2WQ07TK PMID: 35657291
PubChem CID146172123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1Nc2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)OCC1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062304/BDB062304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062304/BDB062304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062304/BDB062304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062304/BDB062304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062304/BDB062304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597106 IC50 1000 nM Moderate DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597106 IC50 6300 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1