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Narazaciclib

E3L056620
Internal ID: BDB056620
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB056620/BDB056620.sdf
Basic Properties
Compound ID
E3L056620
Internal ID
BDB056620
Molecular formula
C24H27N7O
Molecular weight
429.528000
Exact mass
429.227708
XLogP
3.2737
TPSA
90.0800
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 6000.00000000 nM
1 activity record(s) imported
InChIKey
VADOZMZXXRBXNY-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
Aliases
BDBM50447512 (preferred) Narazaciclib (source_name) BDBM50447512 (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:BDBM50447512 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50447512 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID56649281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056620/BDB056620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056620/BDB056620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056620/BDB056620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056620/BDB056620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056620/BDB056620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50447512 IC50 6000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1