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BDBM582426

E3L029200
Internal ID: BDB029200
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029200/BDB029200.sdf
Basic Properties
Compound ID
E3L029200
Internal ID
BDB029200
Molecular formula
C27H24Cl2F2N6O5
Molecular weight
621.428000
Exact mass
620.115330
XLogP
3.9166
TPSA
154.3600
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
ARNNXSNISXDEHX-HDPDCCELSA-N
SMILES
CO[C@H]1CC(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)c(F)n2)C[C@H]1F
Aliases
BDBM582426 (preferred) BDBM582426 (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:BDBM582426 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582426 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1CC(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)c(F)n2)C[C@H]1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029200/BDB029200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029200/BDB029200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029200/BDB029200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029200/BDB029200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029200/BDB029200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582426 Kd 33 nM High DOI: 10.7270/Q22B92WK 1