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US12110286, Example 22i

E3L034748
Internal ID: BDB034748
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034748/BDB034748.sdf
Basic Properties
Compound ID
E3L034748
Internal ID
BDB034748
Molecular formula
C17H18Cl3N5O2
Molecular weight
430.723000
Exact mass
429.052608
XLogP
3.9948
TPSA
84.9700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 2884.00000000 nM
1 activity record(s) imported
InChIKey
XBRXVORIQJQCKM-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)nc(Cl)c3Cl)ccc21
Aliases
BDBM699595 (preferred) US12110286, Example 22i (source_name) BDBM699595 (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:BDBM699595 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699595 Open - 10.7270/Q2M049Z0
PubChem CID135386871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)nc(Cl)c3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034748/BDB034748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034748/BDB034748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034748/BDB034748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034748/BDB034748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034748/BDB034748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699595 IC50 2884 nM Low DOI: 10.7270/Q2M049Z0 1