< Back to small molecule database

US12110286, Example 13

E3L034703
Internal ID: BDB034703
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034703/BDB034703.sdf
Basic Properties
Compound ID
E3L034703
Internal ID
BDB034703
Molecular formula
C20H21ClN6O2
Molecular weight
412.881000
Exact mass
412.141452
XLogP
2.9184
TPSA
104.7400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 1778.00000000 nM
1 activity record(s) imported
InChIKey
RRWQXPURICEHLU-UHFFFAOYSA-N
SMILES
CC(=O)NC(C)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
Aliases
BDBM699535 (preferred) US12110286, Example 13 (source_name) BDBM699535 (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:BDBM699535 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699535 Open - 10.7270/Q2M049Z0
PubChem CID135387174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC(C)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/BDB034703/BDB034703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034703/BDB034703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034703/BDB034703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034703/BDB034703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034703/BDB034703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699535 IC50 1778 nM Low DOI: 10.7270/Q2M049Z0 1