< Back to small molecule database

US12110286, Example 2d

E3L034682
Internal ID: BDB034682
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034682/BDB034682.sdf
Basic Properties
Compound ID
E3L034682
Internal ID
BDB034682
Molecular formula
C21H22ClN5O4
Molecular weight
443.891000
Exact mass
443.136032
XLogP
2.9513
TPSA
122.1700
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 676.00000000 nM
2 activity record(s) imported
InChIKey
JIKZITVQXIJWBT-GFCCVEGCSA-N
SMILES
CCOC(=O)c1cc(Nc2ccc3c(c2)n(CC[C@@H](C)O)c(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM699512 (preferred) US12110286, Example 2d (source_name) BDBM699512 (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:BDBM699512 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699512 Open - 10.7270/Q2M049Z0
PubChem CID142478607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cc(Nc2ccc3c(c2)n(CC[C@@H](C)O)c(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034682/BDB034682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034682/BDB034682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034682/BDB034682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034682/BDB034682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034682/BDB034682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699512 IC50 676 nM Moderate DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699512 IC50 1349 nM Low DOI: 10.7270/Q2M049Z0 1