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BDBM50511607

E3L058451
Internal ID: BDB058451
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058451/BDB058451.sdf
Basic Properties
Compound ID
E3L058451
Internal ID
BDB058451
Molecular formula
C24H29ClF2N6O2
Molecular weight
506.985000
Exact mass
506.200858
XLogP
4.1695
TPSA
88.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 692.00000000 nM
2 activity record(s) imported
InChIKey
MJCXMDHFAYSKJA-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC5CCC(C4)C5(F)F)ncc3Cl)ccc21
Aliases
BDBM50511607 (preferred) 5-[[5-Chloro-2-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (source_name) BDBM50511607 (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:BDBM50511607 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511607 Open - 10.7270/Q2M049Z0; 10.1021/acs.jmedchem.9b02076 PMID: 32275432
PubChem CID135386055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC5CCC(C4)C5(F)F)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058451/BDB058451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058451/BDB058451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058451/BDB058451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058451/BDB058451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058451/BDB058451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511607 IC50 692 nM Moderate DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511607 IC50 710 nM Moderate DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1