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BDBM50587555

E3L061862
Internal ID: BDB061862
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB061862/BDB061862.sdf
Basic Properties
Compound ID
E3L061862
Internal ID
BDB061862
Molecular formula
C20H19ClN6O
Molecular weight
394.866000
Exact mass
394.130887
XLogP
2.9436
TPSA
88.0500
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 2640.00000000 nM
1 activity record(s) imported
InChIKey
SYEISTIQVVVHKQ-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(=O)[nH]c3ccc(Nc4ccnc(Cl)c4C#N)cc23)CC1
Aliases
BDBM50587555 (preferred) 2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile (source_name) BDBM50587555 (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:BDBM50587555 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587555 Open - 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID162368329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(=O)[nH]c3ccc(Nc4ccnc(Cl)c4C#N)cc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061862/BDB061862.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061862/BDB061862.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061862/BDB061862.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061862/BDB061862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061862/BDB061862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587555 IC50 2640 nM Low DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1