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BDBM648371

E3L032072
Internal ID: BDB032072
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032072/BDB032072.sdf
Basic Properties
Compound ID
E3L032072
Internal ID
BDB032072
Molecular formula
C21H15ClN6O3
Molecular weight
434.843000
Exact mass
434.089416
XLogP
2.6664
TPSA
125.8300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
Kd unknown 54.00000000 nM
3 activity record(s) imported
InChIKey
OMQBAUBAIKPPEO-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3ccc(O)c(C#N)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
Aliases
BDBM648371 (preferred) N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide (source_name) BDBM648371 (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:BDBM648371 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648371 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID162640219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3ccc(O)c(C#N)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032072/BDB032072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032072/BDB032072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032072/BDB032072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032072/BDB032072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032072/BDB032072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648371 IC50 1100 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648371 Kd 54 nM High DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records