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BDBM50239367

E3L049448
Internal ID: BDB049448
Activity data available Local docking-ready structure
Dock with P41182 Dock with Q05516
Structure
/e3_file/ligand_db/generated/BDB049448/BDB049448.sdf
Basic Properties
Compound ID
E3L049448
Internal ID
BDB049448
Molecular formula
C31H38ClN7O5
Molecular weight
624.142000
Exact mass
623.262295
XLogP
3.0326
TPSA
116.9300
HBA / HBD
10 / 2
Rotatable bonds
5
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 1100.00000000 nM
3 activity record(s) imported
InChIKey
JJAULVYQLOLUDN-DRYSHGSZSA-N
SMILES
O=C1CCc2cc3cc(c2N1CCCN1CCOCC1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
Aliases
BDBM50239367 (preferred) BDBM50239367 (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:BDBM50239367 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:BDBM50239367 medium
; target=Zinc finger and BTB domain-containing protein 16
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239367 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=C1CCc2cc3cc(c2N1CCCN1CCOCC1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049448/BDB049448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049448/BDB049448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049448/BDB049448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049448/BDB049448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049448/BDB049448.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239367 IC50 1100 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239367 IC50 1250 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1
Zinc finger and BTB domain-containing protein 16
Q05516
E3 ligase component 		BindingDB:BDBM50239367 IC50 >30000 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1