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US12110286, Example 21a

E3L034740
Internal ID: BDB034740
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034740/BDB034740.sdf
Basic Properties
Compound ID
E3L034740
Internal ID
BDB034740
Molecular formula
C25H33ClN6O3
Molecular weight
501.031000
Exact mass
500.230267
XLogP
3.6917
TPSA
97.4400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 98.00000000 nM
2 activity record(s) imported
InChIKey
OMTQPEOKLZEOLA-VFNWGFHPSA-N
SMILES
C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@@H](C2CC2)O1
Aliases
BDBM699585 (preferred) US12110286, Example 21a (source_name) BDBM699585 (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:BDBM699585 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699585 Open - 10.7270/Q2M049Z0
PubChem CID135387474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@@H](C2CC2)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034740/BDB034740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034740/BDB034740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034740/BDB034740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034740/BDB034740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034740/BDB034740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699585 IC50 100 nM High DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699585 IC50 98 nM High DOI: 10.7270/Q2M049Z0 1