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acsmedchemlett.2c00502 OICR 7662A, 14

E3L032062
Internal ID: BDB032062
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032062/BDB032062.sdf
Basic Properties
Compound ID
E3L032062
Internal ID
BDB032062
Molecular formula
C16H15ClN4O2
Molecular weight
330.775000
Exact mass
330.088353
XLogP
2.4172
TPSA
68.9200
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 500000.00000000 nM
1 activity record(s) imported
InChIKey
CXFYPCSNWWLMLI-UHFFFAOYSA-N
SMILES
Cn1ccc2c(ccn2CCC(=O)Nc2ccncc2Cl)c1=O
Aliases
BDBM648361 (preferred) acsmedchemlett.2c00502 OICR 7662A, 14 (source_name) BDBM648361 (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:BDBM648361 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648361 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171034111 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2c(ccn2CCC(=O)Nc2ccncc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032062/BDB032062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032062/BDB032062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032062/BDB032062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032062/BDB032062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032062/BDB032062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648361 IC50 >500000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1