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BDBM582443

E3L029217
Internal ID: BDB029217
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029217/BDB029217.sdf
Basic Properties
Compound ID
E3L029217
Internal ID
BDB029217
Molecular formula
C33H30ClF3N10O4
Molecular weight
723.116000
Exact mass
722.209212
XLogP
2.7890
TPSA
176.3300
HBA / HBD
10 / 3
Rotatable bonds
7
Heavy atoms / rings
51 / 6
Activity summary
Kd unknown 1.87000000 nM
1 activity record(s) imported
InChIKey
PZSDRLMAHRPNHJ-BHWOMJMDSA-N
SMILES
CC1N=CC(C#CCn2cnc3c(c(-c4cc(C(N)=O)c(O)c(F)c4F)cn3CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)nc(F)c3Cl)c2=O)=N1
Aliases
BDBM582443 (preferred) BDBM582443 (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:BDBM582443 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582443 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1N=CC(C#CCn2cnc3c(c(-c4cc(C(N)=O)c(O)c(F)c4F)cn3CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)nc(F)c3Cl)c2=O)=N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029217/BDB029217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029217/BDB029217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029217/BDB029217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029217/BDB029217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029217/BDB029217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582443 Kd 1.87 nM Very high DOI: 10.7270/Q22B92WK 1