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US12110286, Example 15j

E3L034712
Internal ID: BDB034712
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034712/BDB034712.sdf
Basic Properties
Compound ID
E3L034712
Internal ID
BDB034712
Molecular formula
C23H28ClN7O3
Molecular weight
485.976000
Exact mass
485.194215
XLogP
3.1170
TPSA
112.0200
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1738.00000000 nM
1 activity record(s) imported
InChIKey
DSBDPTYPXCJQAH-UHFFFAOYSA-N
SMILES
COCC(C)(O)CCn1c(=O)n(C)c2ccc(Nc3nc(-n4nc(C)cc4C)ncc3Cl)cc21
Aliases
BDBM699548 (preferred) US12110286, Example 15j (source_name) BDBM699548 (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:BDBM699548 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699548 Open - 10.7270/Q2M049Z0
PubChem CID135386930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(C)(O)CCn1c(=O)n(C)c2ccc(Nc3nc(-n4nc(C)cc4C)ncc3Cl)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034712/BDB034712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034712/BDB034712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034712/BDB034712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034712/BDB034712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034712/BDB034712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699548 IC50 1738 nM Low DOI: 10.7270/Q2M049Z0 1