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BDBM50267480

E3L050422
Internal ID: BDB050422
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB050422/BDB050422.sdf
Basic Properties
Compound ID
E3L050422
Internal ID
BDB050422
Molecular formula
C19H18IN3O4
Molecular weight
479.274000
Exact mass
479.034204
XLogP
2.5813
TPSA
100.5500
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
DXMZEMWEDCPBNA-UHFFFAOYSA-N
SMILES
CCCOc1cnc(CNC=C2C(=O)NC(=O)c3ccc(I)cc32)cc1O
Aliases
BDBM50267480 (preferred) BDBM50267480 (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:BDBM50267480 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50267480 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 CCCOc1cnc(CNC=C2C(=O)NC(=O)c3ccc(I)cc32)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050422/BDB050422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050422/BDB050422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050422/BDB050422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050422/BDB050422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050422/BDB050422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50267480 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1