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Cvt-313

E3L046015
Internal ID: BDB046015
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB046015/BDB046015.sdf
Basic Properties
Compound ID
E3L046015
Internal ID
BDB046015
Molecular formula
C20H28N6O3
Molecular weight
400.483000
Exact mass
400.222289
XLogP
1.8189
TPSA
108.5600
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 9200.00000000 nM
1 activity record(s) imported
InChIKey
NQVIIUBWMBHLOZ-UHFFFAOYSA-N
SMILES
COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
Aliases
BDBM50113739 (preferred) Cvt-313 (source_name) BDBM50113739 (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:BDBM50113739 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50113739 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID6918386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046015/BDB046015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046015/BDB046015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046015/BDB046015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046015/BDB046015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046015/BDB046015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50113739 IC50 9200 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1