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acsmedchemlett.2c00502 OICR 7711A, 16

E3L032064
Internal ID: BDB032064
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032064/BDB032064.sdf
Basic Properties
Compound ID
E3L032064
Internal ID
BDB032064
Molecular formula
C16H13ClN6O
Molecular weight
340.774000
Exact mass
340.083937
XLogP
2.6795
TPSA
77.1100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Kd unknown 355000.00000000 nM
3 activity record(s) imported
InChIKey
YDMFWOZBSPYYNP-UHFFFAOYSA-N
SMILES
Cc1nnc2c3ccn(CC(=O)Nc4ccncc4Cl)c3ccn12
Aliases
BDBM648363 (preferred) acsmedchemlett.2c00502 OICR 7711A, 16 (source_name) BDBM648363 (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:BDBM648363 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648363 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171034113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2c3ccn(CC(=O)Nc4ccncc4Cl)c3ccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032064/BDB032064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032064/BDB032064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032064/BDB032064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032064/BDB032064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032064/BDB032064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648363 IC50 475000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648363 Kd 363000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648363 Kd 355000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1