< Back to small molecule database

US12110286, Example 25b

E3L034755
Internal ID: BDB034755
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034755/BDB034755.sdf
Basic Properties
Compound ID
E3L034755
Internal ID
BDB034755
Molecular formula
C20H23ClN6O
Molecular weight
398.898000
Exact mass
398.162187
XLogP
3.3439
TPSA
78.8800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 4571.00000000 nM
1 activity record(s) imported
InChIKey
NSDYWKAEKOTMIR-UHFFFAOYSA-N
SMILES
CCC(Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21)N(C)C
Aliases
BDBM699605 (preferred) US12110286, Example 25b (source_name) BDBM699605 (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:BDBM699605 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699605 Open - 10.7270/Q2M049Z0
PubChem CID135385983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034755/BDB034755.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034755/BDB034755.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034755/BDB034755.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034755/BDB034755.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034755/BDB034755.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699605 IC50 4571 nM Low DOI: 10.7270/Q2M049Z0 1