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US20230287003, Example 12r

E3L030817
Internal ID: BDB030817
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030817/BDB030817.sdf
Basic Properties
Compound ID
E3L030817
Internal ID
BDB030817
Molecular formula
C24H25ClF2N6O3
Molecular weight
518.952000
Exact mass
518.164473
XLogP
3.7803
TPSA
93.5400
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 3.20000000 nM
2 activity record(s) imported
InChIKey
CZTGBCYDMXHKOW-FQEVSTJZSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CCOCC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM618574 (preferred) US20230287003, Example 12r (source_name) BDBM618574 (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:BDBM618574 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618574 Open - 10.7270/Q2RJ4PKC; 10.1021/acs.jmedchem.3c00155 PMID: 37026591
PubChem CID146188911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5CCOCC5)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/BDB030817/BDB030817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030817/BDB030817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030817/BDB030817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030817/BDB030817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030817/BDB030817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618574 IC50 3.2 nM Very high DOI: 10.1021/acs.jmedchem.3c00155
PMID: 37026591 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618574 IC50 3.24 nM Very high DOI: 10.7270/Q2RJ4PKC 1