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US12110286, Example 35v

E3L034792
Internal ID: BDB034792
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034792/BDB034792.sdf
Basic Properties
Compound ID
E3L034792
Internal ID
BDB034792
Molecular formula
C24H33ClN6O3
Molecular weight
489.020000
Exact mass
488.230267
XLogP
3.5508
TPSA
97.4400
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
GJVZEHPBKVKLMH-UHFFFAOYSA-N
SMILES
COCC1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1
Aliases
BDBM699654 (preferred) US12110286, Example 35v (source_name) BDBM699654 (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:BDBM699654 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699654 Open - 10.7270/Q2M049Z0
PubChem CID135386750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034792/BDB034792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034792/BDB034792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034792/BDB034792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034792/BDB034792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034792/BDB034792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699654 IC50 200 nM Moderate DOI: 10.7270/Q2M049Z0 1