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BDBM582378

E3L029152
Internal ID: BDB029152
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029152/BDB029152.sdf
Basic Properties
Compound ID
E3L029152
Internal ID
BDB029152
Molecular formula
C31H34ClFN8O4
Molecular weight
637.116000
Exact mass
636.237557
XLogP
3.3417
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
45 / 6
Activity summary
Kd unknown 7.26000000 nM
1 activity record(s) imported
InChIKey
IYQFDAOPARQKNJ-BHWOMJMDSA-N
SMILES
CC(C1CC1)N1CCN(c2cc(NC(=O)Cn3cc(-c4cc(F)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cn2)[C@@H](C)C1
Aliases
BDBM582378 (preferred) BDBM582378 (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:BDBM582378 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582378 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C1CC1)N1CCN(c2cc(NC(=O)Cn3cc(-c4cc(F)c(O)c(C(N)=O)c4)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/BDB029152/BDB029152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029152/BDB029152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029152/BDB029152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029152/BDB029152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029152/BDB029152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582378 Kd 7.26 nM Very high DOI: 10.7270/Q22B92WK 1