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US12110286, Example 10a

E3L034695
Internal ID: BDB034695
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034695/BDB034695.sdf
Basic Properties
Compound ID
E3L034695
Internal ID
BDB034695
Molecular formula
C19H20ClN5O3
Molecular weight
401.854000
Exact mass
401.125467
XLogP
2.1355
TPSA
116.1000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1175.00000000 nM
2 activity record(s) imported
InChIKey
JPKCBHQGXJNBHW-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CC(O)C(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM699525 (preferred) US12110286, Example 10a (source_name) BDBM699525 (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:BDBM699525 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699525 Open - 10.7270/Q2M049Z0
PubChem CID135385941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CC(O)C(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034695/BDB034695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034695/BDB034695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034695/BDB034695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034695/BDB034695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034695/BDB034695.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699525 IC50 1549 nM Low DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699525 IC50 1175 nM Low DOI: 10.7270/Q2M049Z0 1