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US20230287003, Example 12x

E3L030823
Internal ID: BDB030823
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030823/BDB030823.sdf
Basic Properties
Compound ID
E3L030823
Internal ID
BDB030823
Molecular formula
C25H25ClF4N6O3
Molecular weight
568.959000
Exact mass
568.161279
XLogP
4.1500
TPSA
104.5400
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 6.31000000 nM
1 activity record(s) imported
InChIKey
GVDVDVLOGKOMGD-VLIAUNLRSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CC(F)(F)C[C@@H]5CO)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM618580 (preferred) US20230287003, Example 12x (source_name) BDBM618580 (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:BDBM618580 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618580 Open - 10.7270/Q2RJ4PKC
PubChem CID146188921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5CC(F)(F)C[C@@H]5CO)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030823/BDB030823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030823/BDB030823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030823/BDB030823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030823/BDB030823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030823/BDB030823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618580 IC50 6.31 nM Very high DOI: 10.7270/Q2RJ4PKC 1