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US12110286, Example 20r

E3L034738
Internal ID: BDB034738
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034738/BDB034738.sdf
Basic Properties
Compound ID
E3L034738
Internal ID
BDB034738
Molecular formula
C21H20ClF4N7O2
Molecular weight
513.883000
Exact mass
513.130313
XLogP
4.0316
TPSA
102.7900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 295.00000000 nM
1 activity record(s) imported
InChIKey
CMWVGQZBQKMSKJ-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-n4ccc(C(F)(F)F)n4)ncc3Cl)c(F)cc21
Aliases
BDBM699582 (preferred) US12110286, Example 20r (source_name) BDBM699582 (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:BDBM699582 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699582 Open - 10.7270/Q2M049Z0
PubChem CID135386945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-n4ccc(C(F)(F)F)n4)ncc3Cl)c(F)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034738/BDB034738.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034738/BDB034738.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034738/BDB034738.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034738/BDB034738.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034738/BDB034738.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699582 IC50 295 nM Moderate DOI: 10.7270/Q2M049Z0 1