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acsmedchemlett.2c00502 OICR 8312A, 20

E3L032068
Internal ID: BDB032068
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032068/BDB032068.sdf
Basic Properties
Compound ID
E3L032068
Internal ID
BDB032068
Molecular formula
C13H11ClN6O
Molecular weight
302.725000
Exact mass
302.068287
XLogP
1.7006
TPSA
98.7200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 437000.00000000 nM
3 activity record(s) imported
InChIKey
VAOFXUUJLLQNIX-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1ccn2CC(=O)Nc1ccncc1Cl
Aliases
BDBM648367 (preferred) acsmedchemlett.2c00502 OICR 8312A, 20 (source_name) BDBM648367 (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:BDBM648367 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648367 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171034116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ccn2CC(=O)Nc1ccncc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032068/BDB032068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032068/BDB032068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032068/BDB032068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032068/BDB032068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032068/BDB032068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648367 IC50 >500000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648367 Kd 437000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records