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BDBM50621658

E3L063543
Internal ID: BDB063543
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB063543/BDB063543.sdf
Basic Properties
Compound ID
E3L063543
Internal ID
BDB063543
Molecular formula
C28H30ClF2N7O3
Molecular weight
586.043000
Exact mass
585.206672
XLogP
4.1432
TPSA
104.6200
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
YTUULHQULDBUET-XCNDVJPKSA-N
SMILES
CC(=O)N1CC2CCC(C1)N2c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC(F)(F)[C@H](C3CC3)N2)n1
Aliases
BDBM50621658 (preferred) BDBM50621658 (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:BDBM50621658 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621658 Open - 10.1021/acs.jmedchem.3c00155 PMID: 37026591
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC2CCC(C1)N2c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC(F)(F)[C@H](C3CC3)N2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063543/BDB063543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063543/BDB063543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063543/BDB063543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063543/BDB063543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063543/BDB063543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50621658 IC50 0.9 nM Very high DOI: 10.1021/acs.jmedchem.3c00155
PMID: 37026591 		1