< Back to small molecule database

US12110286, Example 2a

E3L034679
Internal ID: BDB034679
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034679/BDB034679.sdf
Basic Properties
Compound ID
E3L034679
Internal ID
BDB034679
Molecular formula
C22H22ClN5O5
Molecular weight
471.901000
Exact mass
471.130946
XLogP
2.9895
TPSA
128.2400
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 389.00000000 nM
2 activity record(s) imported
InChIKey
PUHPBQNUGDDNFM-UHFFFAOYSA-N
SMILES
COC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM699509 (preferred) US12110286, Example 2a (source_name) BDBM699509 (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:BDBM699509 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699509 Open - 10.7270/Q2M049Z0
PubChem CID135386728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034679/BDB034679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034679/BDB034679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034679/BDB034679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034679/BDB034679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034679/BDB034679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699509 IC50 389 nM Moderate DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699509 IC50 661 nM Moderate DOI: 10.7270/Q2M049Z0 1