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US12110286, Example 20f

E3L034729
Internal ID: BDB034729
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034729/BDB034729.sdf
Basic Properties
Compound ID
E3L034729
Internal ID
BDB034729
Molecular formula
C20H27ClN6O2
Molecular weight
418.929000
Exact mass
418.188402
XLogP
3.5083
TPSA
97.0000
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 1023.00000000 nM
1 activity record(s) imported
InChIKey
CCBYZKNVTWRMBF-UHFFFAOYSA-N
SMILES
CC(C)Nc1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
Aliases
BDBM699570 (preferred) US12110286, Example 20f (source_name) BDBM699570 (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:BDBM699570 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699570 Open - 10.7270/Q2M049Z0
PubChem CID135385998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034729/BDB034729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034729/BDB034729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034729/BDB034729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034729/BDB034729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034729/BDB034729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699570 IC50 1023 nM Low DOI: 10.7270/Q2M049Z0 1