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US20240166635, Example 12

E3L033691
Internal ID: BDB033691
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033691/BDB033691.sdf
Basic Properties
Compound ID
E3L033691
Internal ID
BDB033691
Molecular formula
C18H21N5O3S
Molecular weight
387.465000
Exact mass
387.136511
XLogP
2.6984
TPSA
130.9900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
ULVXDRPXXHOYNY-UHFFFAOYSA-N
SMILES
CC1(COc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C#N)CCCC1
Aliases
BDBM676250 (preferred) US20240166635, Example 12 (source_name) BDBM676250 (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:BDBM676250 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676250 Open - 10.7270/Q2GM8CMT
PubChem CID167090211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(COc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C#N)CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033691/BDB033691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033691/BDB033691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033691/BDB033691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033691/BDB033691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033691/BDB033691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676250 IC50 >1000 nM Moderate DOI: 10.7270/Q2GM8CMT 1