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BDBM50606285

E3L062772
Internal ID: BDB062772
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062772/BDB062772.sdf
Basic Properties
Compound ID
E3L062772
Internal ID
BDB062772
Molecular formula
C23H31ClN6O3
Molecular weight
474.993000
Exact mass
474.214617
XLogP
2.8951
TPSA
108.4400
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 35.00000000 nM
2 activity record(s) imported
InChIKey
QKIKTQLOBNLUOX-GOEBONIOSA-N
SMILES
C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1
Aliases
BDBM50606285 (preferred) 5-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (source_name) BDBM50606285 (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:BDBM50606285 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606285 Open - 10.7270/Q23B6472 PMID: 35653645
PubChem CID168290520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062772/BDB062772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062772/BDB062772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062772/BDB062772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062772/BDB062772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062772/BDB062772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606285 IC50 95 nM High DOI: 10.7270/Q23B6472
PMID: 35653645 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606285 EC50 35 nM High DOI: 10.7270/Q23B6472
PMID: 35653645 		1