< Back to small molecule database

BDBM50520222

E3L059014
Internal ID: BDB059014
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059014/BDB059014.sdf
Basic Properties
Compound ID
E3L059014
Internal ID
BDB059014
Molecular formula
C16H19ClFN5O
Molecular weight
351.813000
Exact mass
351.126216
XLogP
2.7731
TPSA
53.5200
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1120.00000000 nM
1 activity record(s) imported
InChIKey
WSYCKEDMFWDJSW-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nc(N3CCN(C)CC3)ncc2F)cc1Cl
Aliases
BDBM50520222 (preferred) N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (source_name) BDBM50520222 (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:BDBM50520222 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520222 Open - 10.1021/acs.jmedchem.9b01618 PMID: 31895575
PubChem CID155524510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(N3CCN(C)CC3)ncc2F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059014/BDB059014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059014/BDB059014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059014/BDB059014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059014/BDB059014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059014/BDB059014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520222 IC50 1120 nM Low DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1