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US20230287003, Example 12j

E3L030811
Internal ID: BDB030811
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030811/BDB030811.sdf
Basic Properties
Compound ID
E3L030811
Internal ID
BDB030811
Molecular formula
C26H29ClN6O4S
Molecular weight
557.076000
Exact mass
556.165952
XLogP
3.4643
TPSA
118.4500
HBA / HBD
9 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
SFWVVMFZNVOYLK-LBXVMSDZSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5CS(=O)(=O)C6)ncc4Cl)ccc31)N[C@@H](C1CC1)CCO2
Aliases
BDBM618566 (preferred) US20230287003, Example 12j (source_name) BDBM618566 (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:BDBM618566 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618566 Open - 10.7270/Q2RJ4PKC
PubChem CID155758475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5CS(=O)(=O)C6)ncc4Cl)ccc31)N[C@@H](C1CC1)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030811/BDB030811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030811/BDB030811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030811/BDB030811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030811/BDB030811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030811/BDB030811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618566 IC50 17 nM High DOI: 10.7270/Q2RJ4PKC 1