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US20230287003, Example 15c

E3L030837
Internal ID: BDB030837
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030837/BDB030837.sdf
Basic Properties
Compound ID
E3L030837
Internal ID
BDB030837
Molecular formula
C26H29ClF2N6O3
Molecular weight
547.006000
Exact mass
546.195773
XLogP
4.1524
TPSA
104.5400
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
IDGNXOKFTMIDPJ-HNAYVOBHSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@H](CO)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)CCO2
Aliases
BDBM618597 (preferred) US20230287003, Example 15c (source_name) BDBM618597 (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:BDBM618597 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618597 Open - 10.7270/Q2RJ4PKC
PubChem CID146189024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@H](CO)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030837/BDB030837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030837/BDB030837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030837/BDB030837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030837/BDB030837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030837/BDB030837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618597 IC50 28 nM High DOI: 10.7270/Q2RJ4PKC 1