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BDBM582161

E3L028945
Internal ID: BDB028945
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028945/BDB028945.sdf
Basic Properties
Compound ID
E3L028945
Internal ID
BDB028945
Molecular formula
C27H26Cl2FN7O5
Molecular weight
618.453000
Exact mass
617.135651
XLogP
3.2997
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 369.00000000 nM
2 activity record(s) imported
InChIKey
DECNENLQRQLIDC-BETUJISGSA-N
SMILES
C[C@@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(Cl)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)C[C@H](C)O1
Aliases
BDBM582161 (preferred) BDBM582161 (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:BDBM582161 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582161 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(Cl)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)C[C@H](C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028945/BDB028945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028945/BDB028945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028945/BDB028945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028945/BDB028945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028945/BDB028945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582161 Kd 369 nM Moderate DOI: 10.7270/Q22B92WK 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582161 Kd 757 nM Moderate DOI: 10.7270/Q22B92WK 1