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US20240166635, Example 96

E3L033758
Internal ID: BDB033758
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033758/BDB033758.sdf
Basic Properties
Compound ID
E3L033758
Internal ID
BDB033758
Molecular formula
C20H17N5O2S
Molecular weight
391.456000
Exact mass
391.110296
XLogP
3.2837
TPSA
121.7600
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
CYCJLUNVGZAGRO-UHFFFAOYSA-N
SMILES
N#Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccc(C2CC2)c1
Aliases
BDBM676376 (preferred) US20240166635, Example 96 (source_name) BDBM676376 (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:BDBM676376 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676376 Open - 10.7270/Q2GM8CMT
PubChem CID167090293 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-c1cccc(C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033758/BDB033758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033758/BDB033758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033758/BDB033758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033758/BDB033758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033758/BDB033758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676376 IC50 >1000 nM Moderate DOI: 10.7270/Q2GM8CMT 1