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BDBM50266779

E3L050391
Internal ID: BDB050391
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB050391/BDB050391.sdf
Basic Properties
Compound ID
E3L050391
Internal ID
BDB050391
Molecular formula
C12H9ClN4O
Molecular weight
260.684000
Exact mass
260.046489
XLogP
2.3682
TPSA
66.9100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Kd unknown 9300.00000000 nM
1 activity record(s) imported
InChIKey
XGLOINXVRYWOSM-UHFFFAOYSA-N
SMILES
O=C1Cc2cc(Nc3ncncc3Cl)ccc2N1
Aliases
BDBM50266779 (preferred) 5-[(5-Chloropyrimidin-4-yl)amino]-1,3-dihydroindol-2-one (source_name) BDBM50266779 (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:BDBM50266779 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266779 Open - 10.1021/acs.jmedchem.7b00313 PMID: 28471657
PubChem CID133516862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Cc2cc(Nc3ncncc3Cl)ccc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050391/BDB050391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050391/BDB050391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050391/BDB050391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050391/BDB050391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050391/BDB050391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50266779 Kd 9300 nM Low DOI: 10.1021/acs.jmedchem.7b00313
PMID: 28471657 		1