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Verticillin A

E3L059547
Internal ID: BDB059547
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB059547/BDB059547.sdf
Basic Properties
Compound ID
E3L059547
Internal ID
BDB059547
Molecular formula
C30H28N6O6S4
Molecular weight
696.858000
Exact mass
696.095317
XLogP
1.3308
TPSA
145.7600
HBA / HBD
12 / 4
Rotatable bonds
1
Heavy atoms / rings
46 / 12
Activity summary
IC50 unknown 800.00000000 nM
2 activity record(s) imported
InChIKey
IMGTYEJTVRXGLW-LRESJZTJSA-N
SMILES
CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@@]1([C@@]12c4ccccc4N[C@@H]1N1C(=O)[C@]4(C)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O
Aliases
BDBM50530867 (preferred) Verticillin A (source_name) BDBM50530867 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50530867 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530867 Open - 10.1021/acs.jnatprod.9b00711 PMID: 31633350
PubChem CID72710747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@@]1([C@@]12c4ccccc4N[C@@H]1N1C(=O)[C@]4(C)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059547/BDB059547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059547/BDB059547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059547/BDB059547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059547/BDB059547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059547/BDB059547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50530867 IC50 800 nM Moderate DOI: 10.1021/acs.jnatprod.9b00711
PMID: 31633350 		2 source records