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BDBM50239366

E3L049447
Internal ID: BDB049447
Activity data available Local docking-ready structure
Dock with P41182 Dock with Q05516
Structure
/e3_file/ligand_db/generated/BDB049447/BDB049447.sdf
Basic Properties
Compound ID
E3L049447
Internal ID
BDB049447
Molecular formula
C30H31ClF2N6O5
Molecular weight
629.064000
Exact mass
628.201252
XLogP
4.8380
TPSA
121.5300
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 3162.00000000 nM
3 activity record(s) imported
InChIKey
IYJZPSSUGKQBIM-AJLPNKGSSA-N
SMILES
O=C(O)C[C@@H]1C[C@H]2CN1c1cc(n3ncc(Cl)c3n1)Nc1cc3c(c(c1)OC/C=C/CO2)N(CC1CC(F)(F)C1)C(=O)CC3
Aliases
BDBM50239366 (preferred) BDBM50239366 (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:BDBM50239366 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:BDBM50239366 medium
; target=Zinc finger and BTB domain-containing protein 16
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239366 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 O=C(O)C[C@@H]1C[C@H]2CN1c1cc(n3ncc(Cl)c3n1)Nc1cc3c(c(c1)OC/C=C/CO2)N(CC1CC(F)(F)C1)C(=O)CC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049447/BDB049447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049447/BDB049447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049447/BDB049447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049447/BDB049447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049447/BDB049447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239366 IC50 3162 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239366 IC50 3200 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1
Zinc finger and BTB domain-containing protein 16
Q05516
E3 ligase component 		BindingDB:BDBM50239366 IC50 >30000 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1