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BDBM50511613

E3L058457
Internal ID: BDB058457
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058457/BDB058457.sdf
Basic Properties
Compound ID
E3L058457
Internal ID
BDB058457
Molecular formula
C18H18ClN5O2
Molecular weight
371.828000
Exact mass
371.114902
XLogP
2.7746
TPSA
95.8700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 4500.00000000 nM
1 activity record(s) imported
InChIKey
YYQGUWHFXVXQOO-GFCCVEGCSA-N
SMILES
CC[C@@H](O)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
Aliases
BDBM50511613 (preferred) 2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile (source_name) BDBM50511613 (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:BDBM50511613 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511613 Open - 10.1021/acs.jmedchem.9b02076 PMID: 32275432
PubChem CID146020597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](O)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058457/BDB058457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058457/BDB058457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058457/BDB058457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058457/BDB058457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058457/BDB058457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511613 IC50 4500 nM Low DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1