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acsmedchemlett.2c00502 OICR 7511A, 13

E3L032061
Internal ID: BDB032061
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032061/BDB032061.sdf
Basic Properties
Compound ID
E3L032061
Internal ID
BDB032061
Molecular formula
C17H13FN4O2
Molecular weight
324.315000
Exact mass
324.102254
XLogP
1.9895
TPSA
79.8200
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 265000.00000000 nM
3 activity record(s) imported
InChIKey
FREBMTPPWKMVIM-UHFFFAOYSA-N
SMILES
Cn1ccc2c(ccn2CC(=O)Nc2ccc(C#N)cc2F)c1=O
Aliases
BDBM648360 (preferred) acsmedchemlett.2c00502 OICR 7511A, 13 (source_name) BDBM648360 (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:BDBM648360 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648360 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171034110 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2c(ccn2CC(=O)Nc2ccc(C#N)cc2F)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032061/BDB032061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032061/BDB032061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032061/BDB032061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032061/BDB032061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032061/BDB032061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648360 IC50 265000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648360 Kd 469000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records