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US12110286, Example 20q

E3L034737
Internal ID: BDB034737
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034737/BDB034737.sdf
Basic Properties
Compound ID
E3L034737
Internal ID
BDB034737
Molecular formula
C24H32ClFN6O2
Molecular weight
491.011000
Exact mass
490.225930
XLogP
4.3094
TPSA
88.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1349.00000000 nM
1 activity record(s) imported
InChIKey
JMIVZBSJNCLDOE-GASCZTMLSA-N
SMILES
C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3cc4c(cc3F)n(C)c(=O)n4CCC(C)(C)O)n2)C1
Aliases
BDBM699581 (preferred) US12110286, Example 20q (source_name) BDBM699581 (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:BDBM699581 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699581 Open - 10.7270/Q2M049Z0
PubChem CID135385981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3cc4c(cc3F)n(C)c(=O)n4CCC(C)(C)O)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034737/BDB034737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034737/BDB034737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034737/BDB034737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034737/BDB034737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034737/BDB034737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699581 IC50 1349 nM Low DOI: 10.7270/Q2M049Z0 1