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acsmedchemlett.2c00502 OICR 7508A, 9

E3L032057
Internal ID: BDB032057
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032057/BDB032057.sdf
Basic Properties
Compound ID
E3L032057
Internal ID
BDB032057
Molecular formula
C16H14FN3O2
Molecular weight
299.305000
Exact mass
299.107005
XLogP
2.1178
TPSA
56.0300
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 331000.00000000 nM
3 activity record(s) imported
InChIKey
NCCRDNMYLCIAPZ-UHFFFAOYSA-N
SMILES
Cn1ccc2c(ccn2CC(=O)Nc2ccccc2F)c1=O
Aliases
BDBM648356 (preferred) acsmedchemlett.2c00502 OICR 7508A, 9 (source_name) BDBM648356 (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:BDBM648356 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648356 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171034107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2c(ccn2CC(=O)Nc2ccccc2F)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032057/BDB032057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032057/BDB032057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032057/BDB032057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032057/BDB032057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032057/BDB032057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648356 IC50 331000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648356 Kd 333000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records