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BDBM50587556

E3L061863
Internal ID: BDB061863
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB061863/BDB061863.sdf
Basic Properties
Compound ID
E3L061863
Internal ID
BDB061863
Molecular formula
C19H16ClN5O2
Molecular weight
381.823000
Exact mass
381.099252
XLogP
3.0284
TPSA
94.0400
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 2130.00000000 nM
1 activity record(s) imported
InChIKey
HPISPCMULBBREF-UHFFFAOYSA-N
SMILES
N#Cc1c(Nc2ccc3[nH]c(=O)cc(N4CCOCC4)c3c2)ccnc1Cl
Aliases
BDBM50587556 (preferred) 2-chloro-4-[(4-morpholin-4-yl-2-oxo-1H-quinolin-6-yl)amino]pyridine-3-carbonitrile (source_name) BDBM50587556 (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:BDBM50587556 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587556 Open - 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID166628782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(Nc2ccc3[nH]c(=O)cc(N4CCOCC4)c3c2)ccnc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061863/BDB061863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061863/BDB061863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061863/BDB061863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061863/BDB061863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061863/BDB061863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587556 IC50 2130 nM Low DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1