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acsmedchemlett.2c00502 OICR 9058A, 22

E3L032070
Internal ID: BDB032070
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032070/BDB032070.sdf
Basic Properties
Compound ID
E3L032070
Internal ID
BDB032070
Molecular formula
C21H15ClN6O2
Molecular weight
418.844000
Exact mass
418.094501
XLogP
2.9608
TPSA
105.6000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 11000.00000000 nM
3 activity record(s) imported
InChIKey
TZFDWALWVHVCPE-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3cccc(C#N)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
Aliases
BDBM648369 (preferred) acsmedchemlett.2c00502 OICR 9058A, 22 (source_name) BDBM648369 (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:BDBM648369 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648369 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171034118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3cccc(C#N)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032070/BDB032070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032070/BDB032070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032070/BDB032070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032070/BDB032070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032070/BDB032070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648369 IC50 12000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648369 Kd 11000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records