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acsmedchemlett.2c00502 OICR 9451A, 25

E3L032073
Internal ID: BDB032073
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032073/BDB032073.sdf
Basic Properties
Compound ID
E3L032073
Internal ID
BDB032073
Molecular formula
C20H15Cl2N5O3
Molecular weight
444.278000
Exact mass
443.055195
XLogP
3.4481
TPSA
102.0400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 180.00000000 nM
3 activity record(s) imported
InChIKey
XCBGJUSQULYCNG-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3ccc(O)c(Cl)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
Aliases
BDBM648372 (preferred) acsmedchemlett.2c00502 OICR 9451A, 25 (source_name) BDBM648372 (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:BDBM648372 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648372 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171034120 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3ccc(O)c(Cl)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032073/BDB032073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032073/BDB032073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032073/BDB032073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032073/BDB032073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032073/BDB032073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648372 IC50 1000 nM Moderate DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648372 Kd 180 nM Moderate DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records