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Arcyriaflavin A

E3L000008
Internal ID: BDB000008
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB000008/BDB000008.sdf
Basic Properties
Compound ID
E3L000008
Internal ID
BDB000008
Molecular formula
C20H11N3O2
Molecular weight
325.327000
Exact mass
325.085127
XLogP
3.8392
TPSA
77.7500
HBA / HBD
2 / 3
Rotatable bonds
0
Heavy atoms / rings
25 / 6
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
KAJXOWFGKYKMMZ-UHFFFAOYSA-N
SMILES
O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
Aliases
BDBM2672 (preferred) Arcyriaflavin A (source_name) BDBM2672 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM2672 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM2672 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID5327723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000008/BDB000008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000008/BDB000008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000008/BDB000008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000008/BDB000008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000008/BDB000008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM2672 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1