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CDK inhibitor 4.35

E3L059051
Internal ID: BDB059051
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059051/BDB059051.sdf
Basic Properties
Compound ID
E3L059051
Internal ID
BDB059051
Molecular formula
C22H25N7S
Molecular weight
419.558000
Exact mass
419.189215
XLogP
4.2012
TPSA
105.4000
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 124.00000000 nM
1 activity record(s) imported
InChIKey
PCQPAKMJSYGXRE-UHFFFAOYSA-N
SMILES
CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
Aliases
BDBM50521533 (preferred) CDK inhibitor 4.35 (source_name) BDBM50521533 (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:BDBM50521533 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521533 Open - 10.1021/acs.jmedchem.9b00189 PMID: 30943029
PubChem CID138105941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059051/BDB059051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059051/BDB059051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059051/BDB059051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059051/BDB059051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059051/BDB059051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50521533 IC50 124 nM Moderate DOI: 10.1021/acs.jmedchem.9b00189
PMID: 30943029 		1