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BDBM582323

E3L029098
Internal ID: BDB029098
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029098/BDB029098.sdf
Basic Properties
Compound ID
E3L029098
Internal ID
BDB029098
Molecular formula
C28H29ClF2N8O4
Molecular weight
615.041000
Exact mass
614.196836
XLogP
2.7022
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 28.00000000 nM
3 activity record(s) imported
InChIKey
XFPNAULTTRZFPF-AWEZNQCLSA-N
SMILES
CCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)[C@@H](C)C1
Aliases
BDBM582323 (preferred) BDBM582323 (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:BDBM582323 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582323 Open - 10.7270/Q2M049MH; 10.7270/Q22B92WK PMID: 36793435
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)[C@@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029098/BDB029098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029098/BDB029098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029098/BDB029098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029098/BDB029098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029098/BDB029098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582323 Kd 29 nM High DOI: 10.7270/Q22B92WK 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582323 Kd 28 nM High DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582323 Kd 29 nM High DOI: 10.7270/Q2M049MH
PMID: 36793435 		1