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BDBM50202299

E3L048408
Internal ID: BDB048408
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB048408/BDB048408.sdf
Basic Properties
Compound ID
E3L048408
Internal ID
BDB048408
Molecular formula
C14H11BrN4O3S
Molecular weight
395.238000
Exact mass
393.973523
XLogP
1.8648
TPSA
113.6500
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 19700.00000000 nM
1 activity record(s) imported
InChIKey
ODZNNZYRBRRREX-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(Br)cc32)cc1
Aliases
BDBM50202299 (preferred) BDBM50202299 (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:BDBM50202299 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50202299 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(Br)cc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048408/BDB048408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048408/BDB048408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048408/BDB048408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048408/BDB048408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048408/BDB048408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50202299 IC50 19700 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1