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BDBM50602185

E3L062493
Internal ID: BDB062493
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062493/BDB062493.sdf
Basic Properties
Compound ID
E3L062493
Internal ID
BDB062493
Molecular formula
C22H26ClFN6O3
Molecular weight
476.940000
Exact mass
476.173895
XLogP
2.4511
TPSA
83.0600
HBA / HBD
8 / 1
Rotatable bonds
0
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 8.90000000 nM
2 activity record(s) imported
InChIKey
BGWVUCHNOJRMHP-OAHLLOKOSA-N
SMILES
CN1CCN2c3nc(F)c(Cl)c(n3)Nc3cc4c(c(c3)OCCOC[C@H]2C1)N(C)C(=O)CC4
Aliases
BDBM50602185 (preferred) (13R)-4-chloro-5-fluoro-11,21-dimethyl-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3,5,7(28),19(27),20(25)-hexaen-22-one (source_name) BDBM50602185 (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:BDBM50602185 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602185 Open - 10.1021/jm9508853; 10.7270/Q2JM2FPW PMID: 8667363; 36441945
PubChem CID168281741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN2c3nc(F)c(Cl)c(n3)Nc3cc4c(c(c3)OCCOC[C@H]2C1)N(C)C(=O)CC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062493/BDB062493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062493/BDB062493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062493/BDB062493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062493/BDB062493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062493/BDB062493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602185 IC50 8.9 nM Very high DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602185 IC50 8.9 nM Very high DOI: 10.1021/jm9508853
PMID: 8667363 		1