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BDBM50541995

E3L059989
Internal ID: BDB059989
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059989/BDB059989.sdf
Basic Properties
Compound ID
E3L059989
Internal ID
BDB059989
Molecular formula
C26H27ClN6O6S
Molecular weight
587.058000
Exact mass
586.140131
XLogP
2.8745
TPSA
153.5400
HBA / HBD
10 / 3
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 368.00000000 nM
2 activity record(s) imported
InChIKey
AWMHWEJXBVPJOM-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(NCc4cccc(S(C)(=O)=O)c4)ncc3Cl)cc(OC)c2n(C)c1=O
Aliases
BDBM50541995 (preferred) 2-[6-[[5-chloro-2-[(3-methylsulfonylphenyl)methylamino]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (source_name) BDBM50541995 (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:BDBM50541995 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50541995 Open - 10.1021/jm9508853; 10.1021/acsmedchemlett.0c00111 PMID: 8667363; 32551010
PubChem CID156018027 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(NCc4cccc(S(C)(=O)=O)c4)ncc3Cl)cc(OC)c2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059989/BDB059989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059989/BDB059989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059989/BDB059989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059989/BDB059989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059989/BDB059989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50541995 IC50 368 nM Moderate DOI: 10.1021/acsmedchemlett.0c00111
PMID: 32551010 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50541995 IC50 368 nM Moderate DOI: 10.1021/jm9508853
PMID: 8667363 		1