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BDBM582123

E3L028908
Internal ID: BDB028908
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028908/BDB028908.sdf
Basic Properties
Compound ID
E3L028908
Internal ID
BDB028908
Molecular formula
C29H30Cl2N8O5
Molecular weight
641.516000
Exact mass
640.171621
XLogP
2.4579
TPSA
160.8400
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
44 / 6
Activity summary
Kd unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
SNJOSROACMWDNE-UHFFFAOYSA-N
SMILES
CN1CCOC2(CCN(c3cc(NC(=O)Cn4cc(-c5cc(Cl)c(O)c(C(N)=O)c5)c5c(=O)n(C)cnc54)c(Cl)cn3)C2)C1
Aliases
BDBM582123 (preferred) BDBM582123 (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:BDBM582123 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582123 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCOC2(CCN(c3cc(NC(=O)Cn4cc(-c5cc(Cl)c(O)c(C(N)=O)c5)c5c(=O)n(C)cnc54)c(Cl)cn3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028908/BDB028908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028908/BDB028908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028908/BDB028908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028908/BDB028908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028908/BDB028908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582123 Kd 10 nM Very high DOI: 10.7270/Q22B92WK 1