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US12110286, Example 15o

E3L034716
Internal ID: BDB034716
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034716/BDB034716.sdf
Basic Properties
Compound ID
E3L034716
Internal ID
BDB034716
Molecular formula
C24H27N7O2
Molecular weight
445.527000
Exact mass
445.222623
XLogP
3.3138
TPSA
113.6900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1318.00000000 nM
1 activity record(s) imported
InChIKey
YWNLNWIFIPBFMX-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(-c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(C#N)cn2)n1
Aliases
BDBM699553 (preferred) US12110286, Example 15o (source_name) BDBM699553 (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:BDBM699553 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699553 Open - 10.7270/Q2M049Z0
PubChem CID135386956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(-c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(C#N)cn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034716/BDB034716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034716/BDB034716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034716/BDB034716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034716/BDB034716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034716/BDB034716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699553 IC50 1318 nM Low DOI: 10.7270/Q2M049Z0 1