< Back to small molecule database

US12110286, Example 19a

E3L034723
Internal ID: BDB034723
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034723/BDB034723.sdf
Basic Properties
Compound ID
E3L034723
Internal ID
BDB034723
Molecular formula
C19H18ClN5O2
Molecular weight
383.839000
Exact mass
383.114902
XLogP
3.3729
TPSA
92.7100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 1479.00000000 nM
1 activity record(s) imported
InChIKey
OSSUBIKMZGTSKP-UHFFFAOYSA-N
SMILES
CCC(=O)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
Aliases
BDBM699562 (preferred) US12110286, Example 19a (source_name) BDBM699562 (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:BDBM699562 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699562 Open - 10.7270/Q2M049Z0
PubChem CID135386389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034723/BDB034723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034723/BDB034723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034723/BDB034723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034723/BDB034723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034723/BDB034723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699562 IC50 1479 nM Low DOI: 10.7270/Q2M049Z0 1