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BDBM50621664

E3L063549
Internal ID: BDB063549
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB063549/BDB063549.sdf
Basic Properties
Compound ID
E3L063549
Internal ID
BDB063549
Molecular formula
C24H22ClF2N7O2
Molecular weight
513.936000
Exact mass
513.149157
XLogP
3.9035
TPSA
108.1000
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
VZGLMYCTCYVSQK-FQEVSTJZSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CC(C#N)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM50621664 (preferred) 1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]azetidine-3-carbonitrile (source_name) BDBM50621664 (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:BDBM50621664 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621664 Open - 10.1021/acs.jmedchem.3c00155 PMID: 37026591
PubChem CID156277196 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5CC(C#N)C5)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/BDB063549/BDB063549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063549/BDB063549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063549/BDB063549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063549/BDB063549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063549/BDB063549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50621664 IC50 5 nM Very high DOI: 10.1021/acs.jmedchem.3c00155
PMID: 37026591 		1