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US12110286, Example 42f

E3L034811
Internal ID: BDB034811
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034811/BDB034811.sdf
Basic Properties
Compound ID
E3L034811
Internal ID
BDB034811
Molecular formula
C24H29ClN8O2
Molecular weight
497.003000
Exact mass
496.210200
XLogP
2.9842
TPSA
106.0300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 263.00000000 nM
1 activity record(s) imported
InChIKey
HYRQDNMOGMNWDJ-UHFFFAOYSA-N
SMILES
Cn1ncc2c1CN(c1ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n1)CC2
Aliases
BDBM699677 (preferred) US12110286, Example 42f (source_name) BDBM699677 (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:BDBM699677 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699677 Open - 10.7270/Q2M049Z0
PubChem CID153408819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2c1CN(c1ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034811/BDB034811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034811/BDB034811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034811/BDB034811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034811/BDB034811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034811/BDB034811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699677 IC50 263 nM Moderate DOI: 10.7270/Q2M049Z0 1