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BDBM50606295

E3L062781
Internal ID: BDB062781
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062781/BDB062781.sdf
Basic Properties
Compound ID
E3L062781
Internal ID
BDB062781
Molecular formula
C25H27ClF2N6O3
Molecular weight
532.979000
Exact mass
532.180123
XLogP
3.9048
TPSA
104.5400
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 2.50000000 nM
2 activity record(s) imported
InChIKey
JUMCUPDSIABGSG-BTYIYWSLSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC[C@H](O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM50606295 (preferred) (2S)-10-[[5-chloro-2-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (source_name) BDBM50606295 (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:BDBM50606295 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606295 Open - 10.7270/Q23B6472 PMID: 35653645
PubChem CID156276680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC[C@H](O)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/BDB062781/BDB062781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062781/BDB062781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062781/BDB062781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062781/BDB062781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062781/BDB062781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606295 IC50 2.5 nM Very high DOI: 10.7270/Q23B6472
PMID: 35653645 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606295 EC50 >2000 nM Low DOI: 10.7270/Q23B6472
PMID: 35653645 		1