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Cdk1/2 Inhibitor III

E3L000079
Internal ID: BDB000079
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB000079/BDB000079.sdf
Basic Properties
Compound ID
E3L000079
Internal ID
BDB000079
Molecular formula
C15H13F2N7O2S2
Molecular weight
425.446000
Exact mass
425.054021
XLogP
1.7746
TPSA
140.9500
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 66.00000000 nM
1 activity record(s) imported
InChIKey
ARIOBGGRZJITQX-UHFFFAOYSA-N
SMILES
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
Aliases
BDBM6878 (preferred) Cdk1/2 Inhibitor III (source_name) BDBM6878 (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:BDBM6878 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6878 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID5330812 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000079/BDB000079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000079/BDB000079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000079/BDB000079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000079/BDB000079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000079/BDB000079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM6878 IC50 66 nM High DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1