< Back to small molecule database

Dinaciclib

E3L066590
Internal ID: LIG001160
MGD Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/LIG001160/LIG001160.sdf
Basic Properties
Compound ID
E3L066590
Internal ID
LIG001160
Molecular formula
C21H28N6O2
Molecular weight
396.495000
Exact mass
396.227374
XLogP
2.2785
TPSA
92.6300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
PIMQWRZWLQKKBJ-SFHVURJKSA-N
SMILES
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
Aliases
Dinaciclib (preferred) BDBM50139171 (source_id) MolGlueDB:1624 (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:BDBM50139171 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1624 Open -
BindingDB BDBM50139171 Open - 10.1021/acs.jmedchem.9b00189 PMID: 30943029
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50139171 BDBM50139171 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001160/LIG001160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001160/LIG001160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001160/LIG001160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001160/LIG001160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001160/LIG001160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50139171 IC50 170 nM Moderate DOI: 10.1021/acs.jmedchem.9b00189
PMID: 30943029 		1