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US12110286, Example 35q

E3L034788
Internal ID: BDB034788
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034788/BDB034788.sdf
Basic Properties
Compound ID
E3L034788
Internal ID
BDB034788
Molecular formula
C28H42ClN7O4
Molecular weight
576.142000
Exact mass
575.298681
XLogP
4.1008
TPSA
130.5600
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 234.00000000 nM
1 activity record(s) imported
InChIKey
LQXXJHVEAZYUOX-UHFFFAOYSA-N
SMILES
CC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2ncc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)cc21
Aliases
BDBM699649 (preferred) US12110286, Example 35q (source_name) BDBM699649 (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:BDBM699649 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699649 Open - 10.7270/Q2M049Z0
PubChem CID135386905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2ncc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034788/BDB034788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034788/BDB034788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034788/BDB034788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034788/BDB034788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034788/BDB034788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699649 IC50 234 nM Moderate DOI: 10.7270/Q2M049Z0 1