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Sdccgsbi-0654469.P001

E3L058117
Internal ID: BDB058117
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB058117/BDB058117.sdf
Basic Properties
Compound ID
E3L058117
Internal ID
BDB058117
Molecular formula
C18H17F2N3O2
Molecular weight
345.349000
Exact mass
345.128883
XLogP
3.9060
TPSA
67.8700
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
SCFMWQIQBVZOQR-UHFFFAOYSA-N
SMILES
CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
Aliases
BDBM50503350 (preferred) Sdccgsbi-0654469.P001 (source_name) BDBM50503350 (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:BDBM50503350 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503350 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID5329775 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058117/BDB058117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058117/BDB058117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058117/BDB058117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058117/BDB058117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058117/BDB058117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50503350 IC50 1600 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1