< Back to small molecule database

US20240166635, Example 93

E3L033755
Internal ID: BDB033755
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033755/BDB033755.sdf
Basic Properties
Compound ID
E3L033755
Internal ID
BDB033755
Molecular formula
C17H13N5O2S
Molecular weight
351.391000
Exact mass
351.078996
XLogP
2.4063
TPSA
121.7600
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
IGOROQLHPXKXMH-UHFFFAOYSA-N
SMILES
N#Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
Aliases
BDBM676373 (preferred) US20240166635, Example 93 (source_name) BDBM676373 (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:BDBM676373 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676373 Open - 10.7270/Q2GM8CMT
PubChem CID167090295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033755/BDB033755.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033755/BDB033755.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033755/BDB033755.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033755/BDB033755.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033755/BDB033755.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676373 IC50 >1000 nM Moderate DOI: 10.7270/Q2GM8CMT 1