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US20240166635, Example 40a

E3L033711
Internal ID: BDB033711
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033711/BDB033711.sdf
Basic Properties
Compound ID
E3L033711
Internal ID
BDB033711
Molecular formula
C21H31N5O5S
Molecular weight
465.576000
Exact mass
465.204590
XLogP
1.2732
TPSA
137.6700
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
KBKJXHHYCYMRHQ-UHFFFAOYSA-N
SMILES
CC1(O)CCCC1Oc1nc(NC2CCN(S(=O)(=O)CC3CCOC3)CC2)ncc1C#N
Aliases
BDBM676305 (preferred) US20240166635, Example 40a (source_name) BDBM676305 (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:BDBM676305 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676305 Open - 10.7270/Q2GM8CMT
PubChem CID167090175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(O)CCCC1Oc1nc(NC2CCN(S(=O)(=O)CC3CCOC3)CC2)ncc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033711/BDB033711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033711/BDB033711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033711/BDB033711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033711/BDB033711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033711/BDB033711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676305 IC50 >1000 nM Moderate DOI: 10.7270/Q2GM8CMT 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676305 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1