< Back to small molecule database

US20240166635, Example 64a

E3L033736
Internal ID: BDB033736
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033736/BDB033736.sdf
Basic Properties
Compound ID
E3L033736
Internal ID
BDB033736
Molecular formula
C21H29N7O4S
Molecular weight
475.575000
Exact mass
475.200173
XLogP
1.5409
TPSA
135.2600
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
PRSYHOVETSXLAW-UHFFFAOYSA-N
SMILES
COC1CC(C)(COc2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc2C#N)C1
Aliases
BDBM676344 (preferred) US20240166635, Example 64a (source_name) BDBM676344 (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:BDBM676344 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676344 Open - 10.7270/Q2GM8CMT
PubChem CID167089918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CC(C)(COc2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc2C#N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033736/BDB033736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033736/BDB033736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033736/BDB033736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033736/BDB033736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033736/BDB033736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676344 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1