< Back to small molecule database

acsmedchemlett.2c00502 OICR 9398A, 23

E3L032071
Internal ID: BDB032071
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032071/BDB032071.sdf
Basic Properties
Compound ID
E3L032071
Internal ID
BDB032071
Molecular formula
C20H16ClN5O3
Molecular weight
409.833000
Exact mass
409.094167
XLogP
2.7947
TPSA
102.0400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 14000.00000000 nM
3 activity record(s) imported
InChIKey
IWKPZVJQRAKJRS-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3ccc(O)cc3)cn2CC(=O)Nc2ccncc2Cl)c1=O
Aliases
BDBM648370 (preferred) acsmedchemlett.2c00502 OICR 9398A, 23 (source_name) BDBM648370 (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:BDBM648370 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648370 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171034119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3ccc(O)cc3)cn2CC(=O)Nc2ccncc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032071/BDB032071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032071/BDB032071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032071/BDB032071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032071/BDB032071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032071/BDB032071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648370 IC50 23000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648370 Kd 14000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records