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US12110286, Example 35n

E3L034785
Internal ID: BDB034785
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034785/BDB034785.sdf
Basic Properties
Compound ID
E3L034785
Internal ID
BDB034785
Molecular formula
C24H31ClN6O2
Molecular weight
471.005000
Exact mass
470.219702
XLogP
3.9243
TPSA
88.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 891.00000000 nM
1 activity record(s) imported
InChIKey
IQKNIVKBXFLNBM-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC5CCC(C5)C4)ncc3Cl)ccc21
Aliases
BDBM699646 (preferred) US12110286, Example 35n (source_name) BDBM699646 (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:BDBM699646 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699646 Open - 10.7270/Q2M049Z0
PubChem CID142478664 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(N4CC5CCC(C5)C4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034785/BDB034785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034785/BDB034785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034785/BDB034785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034785/BDB034785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034785/BDB034785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699646 IC50 891 nM Moderate DOI: 10.7270/Q2M049Z0 1