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Ribociclib

E3L006582
Internal ID: BDB006582
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB006582/BDB006582.sdf
Basic Properties
Compound ID
E3L006582
Internal ID
BDB006582
Molecular formula
C23H30N8O
Molecular weight
434.548000
Exact mass
434.254258
XLogP
2.7964
TPSA
91.2100
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
RHXHGRAEPCAFML-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
Aliases
BDBM148264 (preferred) Ribociclib (source_name) BDBM148264 (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:BDBM148264 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM148264 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID44631912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006582/BDB006582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006582/BDB006582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006582/BDB006582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006582/BDB006582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006582/BDB006582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM148264 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1