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N-(2-Chlorophenyl)-1,3,5-triazine-2,4-diamine

E3L062492
Internal ID: BDB062492
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062492/BDB062492.sdf
Basic Properties
Compound ID
E3L062492
Internal ID
BDB062492
Molecular formula
C9H8ClN5
Molecular weight
221.651000
Exact mass
221.046823
XLogP
1.8508
TPSA
76.7200
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 830000.00000000 nM
2 activity record(s) imported
InChIKey
KKDOZPQOEFYIRU-UHFFFAOYSA-N
SMILES
Nc1ncnc(Nc2ccccc2Cl)n1
Aliases
BDBM50602184 (preferred) N-(2-Chlorophenyl)-1,3,5-triazine-2,4-diamine (source_name) BDBM50602184 (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:BDBM50602184 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602184 Open - 10.1021/jm9508853; 10.7270/Q2JM2FPW PMID: 8667363; 36441945
PubChem CID2730248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc(Nc2ccccc2Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062492/BDB062492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062492/BDB062492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062492/BDB062492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062492/BDB062492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062492/BDB062492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602184 IC50 830000 nM Low DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602184 IC50 830000 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1