< Back to small molecule database

BDBM648375

E3L032076
Internal ID: BDB032076
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032076/BDB032076.sdf
Basic Properties
Compound ID
E3L032076
Internal ID
BDB032076
Molecular formula
C21H17Cl2N5O3
Molecular weight
458.305000
Exact mass
457.070845
XLogP
3.7565
TPSA
102.0400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
Kd unknown 1100.00000000 nM
2 activity record(s) imported
InChIKey
IHPXKRBMSHVQJP-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cn(CC(=O)Nc3ccncc3Cl)c3ncn(C)c(=O)c23)cc(Cl)c1O
Aliases
BDBM648375 (preferred) 2-[5-(3-chloro-4-hydroxy-5-methylphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-chloro-4-pyridinyl)acetamide (source_name) BDBM648375 (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:BDBM648375 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648375 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171034123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cn(CC(=O)Nc3ccncc3Cl)c3ncn(C)c(=O)c23)cc(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032076/BDB032076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032076/BDB032076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032076/BDB032076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032076/BDB032076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032076/BDB032076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648375 IC50 3200 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648375 Kd 1100 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1