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5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide

E3L006741
Internal ID: BDB006741
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB006741/BDB006741.sdf
Basic Properties
Compound ID
E3L006741
Internal ID
BDB006741
Molecular formula
C10H10N4O
Molecular weight
202.217000
Exact mass
202.085461
XLogP
0.6746
TPSA
73.8000
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
Kd unknown 250000.00000000 nM
5 activity record(s) imported
InChIKey
IHPOVUXVIZRYAC-UHFFFAOYSA-N
SMILES
Cc1nn(-c2ccccc2)nc1C(N)=O
Aliases
BDBM152260 (preferred) 5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide (source_name) BDBM152260 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM152260 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM152260 Open - 10.1021/acsmedchemlett.6b00154; 10.1021/acs.jmedchem.6b01566 PMID: 27994766; 28002667
PubChem CID2774349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(-c2ccccc2)nc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006741/BDB006741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006741/BDB006741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006741/BDB006741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006741/BDB006741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006741/BDB006741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM152260 Kd 660000 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM152260 Kd 250000 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM152260 Kd 250000 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM152260 Kd 360000 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM152260 Kd 1080000 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1