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US12110286, Example 33

E3L034777
Internal ID: BDB034777
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034777/BDB034777.sdf
Basic Properties
Compound ID
E3L034777
Internal ID
BDB034777
Molecular formula
C21H21ClN6O3
Molecular weight
440.891000
Exact mass
440.136366
XLogP
3.2345
TPSA
105.1800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 3715.00000000 nM
1 activity record(s) imported
InChIKey
NTAQGMFUQGSJQV-UHFFFAOYSA-N
SMILES
CN1CC(C)(CCn2c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc32)OC1=O
Aliases
BDBM699631 (preferred) US12110286, Example 33 (source_name) BDBM699631 (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:BDBM699631 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699631 Open - 10.7270/Q2M049Z0
PubChem CID135386335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(C)(CCn2c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc32)OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034777/BDB034777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034777/BDB034777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034777/BDB034777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034777/BDB034777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034777/BDB034777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699631 IC50 3715 nM Low DOI: 10.7270/Q2M049Z0 1