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US12110286, Example 20l

E3L034732
Internal ID: BDB034732
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034732/BDB034732.sdf
Basic Properties
Compound ID
E3L034732
Internal ID
BDB034732
Molecular formula
C25H32ClN7O4
Molecular weight
530.029000
Exact mass
529.220430
XLogP
3.3714
TPSA
106.7500
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 407.00000000 nM
1 activity record(s) imported
InChIKey
CUWGRAZODPTOIS-STPAVAKGSA-N
SMILES
CCC1(Cn2c(=O)n(C)c3ccc(Nc4nc(N5C[C@@H](C)O[C@@H](C)C5)ncc4Cl)cc32)CN(C)C(=O)O1
Aliases
BDBM699576 (preferred) US12110286, Example 20l (source_name) BDBM699576 (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:BDBM699576 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699576 Open - 10.7270/Q2M049Z0
PubChem CID149969084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(Cn2c(=O)n(C)c3ccc(Nc4nc(N5C[C@@H](C)O[C@@H](C)C5)ncc4Cl)cc32)CN(C)C(=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034732/BDB034732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034732/BDB034732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034732/BDB034732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034732/BDB034732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034732/BDB034732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699576 IC50 407 nM Moderate DOI: 10.7270/Q2M049Z0 1