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US20230287003, Example 1h

E3L030736
Internal ID: BDB030736
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030736/BDB030736.sdf
Basic Properties
Compound ID
E3L030736
Internal ID
BDB030736
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 1023.00000000 nM
1 activity record(s) imported
InChIKey
PPADEHLCGUTNFC-UHFFFAOYSA-N
SMILES
CC1Nc2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)OCC1(C)C
Aliases
BDBM618485 (preferred) US20230287003, Example 1h (source_name) BDBM618485 (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:BDBM618485 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618485 Open - 10.7270/Q2RJ4PKC
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/BDB030736/BDB030736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030736/BDB030736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030736/BDB030736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030736/BDB030736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030736/BDB030736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM618485 IC50 1023 nM Low DOI: 10.7270/Q2RJ4PKC 1