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BDBM50239368

E3L049449
Internal ID: BDB049449
Activity data available Local docking-ready structure
Dock with P41182 Dock with Q05516
Structure
/e3_file/ligand_db/generated/BDB049449/BDB049449.sdf
Basic Properties
Compound ID
E3L049449
Internal ID
BDB049449
Molecular formula
C33H33N7O5
Molecular weight
607.671000
Exact mass
607.254317
XLogP
3.7374
TPSA
137.4800
HBA / HBD
10 / 2
Rotatable bonds
4
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 125.00000000 nM
3 activity record(s) imported
InChIKey
VITPQBKTOKJUOO-RVZKJJCTSA-N
SMILES
COc1cccc(CN2C(=O)CCc3cc4cc(c32)OC/C=C/CO[C@H]2C[C@@H](CO)N(C2)c2cc(n3ncc(C#N)c3n2)N4)c1
Aliases
BDBM50239368 (preferred) BDBM50239368 (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:BDBM50239368 medium
; target=B-cell lymphoma 6 protein
Q05516 ZBTB16;PLZF;ZNF145
Zinc finger and BTB domain-containing protein 16		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50239368 medium
; target=Zinc finger and BTB domain-containing protein 16
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239368 Open - 10.1021/acs.jmedchem.7b00359 PMID: 28485934
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CN2C(=O)CCc3cc4cc(c32)OC/C=C/CO[C@H]2C[C@@H](CO)N(C2)c2cc(n3ncc(C#N)c3n2)N4)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049449/BDB049449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049449/BDB049449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049449/BDB049449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049449/BDB049449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049449/BDB049449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239368 IC50 140 nM Moderate DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239368 IC50 125 nM Moderate DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1
Zinc finger and BTB domain-containing protein 16
Q05516
E3 ligase component 		BindingDB:BDBM50239368 IC50 >30000 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1