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BDBM50391222

E3L054933
Internal ID: BDB054933
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054933/BDB054933.sdf
Basic Properties
Compound ID
E3L054933
Internal ID
BDB054933
Molecular formula
C22H22ClN7O3
Molecular weight
467.917000
Exact mass
467.147265
XLogP
2.6528
TPSA
115.9600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
LKMCFDQRLWCOQA-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(-n4nc(C)cc4C)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM50391222 (preferred) 2-[6-[[5-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (source_name) BDBM50391222 (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:BDBM50391222 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50391222 Open - 10.1021/jm9508853 PMID: 8667363
PubChem CID135122660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(-n4nc(C)cc4C)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054933/BDB054933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054933/BDB054933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054933/BDB054933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054933/BDB054933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054933/BDB054933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50391222 IC50 12 nM High DOI: 10.1021/jm9508853
PMID: 8667363 		1