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BDBM50239362

E3L049443
Internal ID: BDB049443
Activity data available Local docking-ready structure
Dock with P41182 Dock with Q05516
Structure
/e3_file/ligand_db/generated/BDB049443/BDB049443.sdf
Basic Properties
Compound ID
E3L049443
Internal ID
BDB049443
Molecular formula
C31H31ClN6O4
Molecular weight
587.080000
Exact mass
586.209531
XLogP
4.5105
TPSA
104.4600
HBA / HBD
8 / 2
Rotatable bonds
3
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 11.00000000 nM
5 activity record(s) imported
InChIKey
AFKBQOSFOXILAT-SYUVZMNCSA-N
SMILES
O=C1CCc2cc3cc(c2N1Cc1ccccc1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
Aliases
BDBM50239362 (preferred) BDBM50239362 (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:BDBM50239362 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:BDBM50239362 medium
; target=Zinc finger and BTB domain-containing protein 16
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239362 Open - 10.1021/jm9508853; 10.1021/acs.jmedchem.7b00359 PMID: 8667363; 28485934
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCc2cc3cc(c2N1Cc1ccccc1)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/BDB049443/BDB049443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049443/BDB049443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049443/BDB049443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049443/BDB049443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049443/BDB049443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239362 IC50 200 nM Moderate DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		2 source records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239362 IC50 200 nM Moderate DOI: 10.1021/jm9508853
PMID: 8667363 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239362 IC50 11 nM High DOI: 10.1021/jm9508853
PMID: 8667363 		1
Zinc finger and BTB domain-containing protein 16
Q05516
E3 ligase component 		BindingDB:BDBM50239362 IC50 >30000 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1