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US20240166635, Example 7b

E3L033687
Internal ID: BDB033687
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033687/BDB033687.sdf
Basic Properties
Compound ID
E3L033687
Internal ID
BDB033687
Molecular formula
C21H27F2N7O4S
Molecular weight
511.555000
Exact mass
511.181330
XLogP
1.6646
TPSA
146.2600
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
AXRXMZKVXARJEN-YLJYHZDGSA-N
SMILES
Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(O[C@@H]4CCC(F)(F)C[C@@]4(C)O)n3)CC2)cn1
Aliases
BDBM676244 (preferred) US20240166635, Example 7b (source_name) BDBM676244 (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:BDBM676244 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676244 Open - 10.7270/Q2GM8CMT
PubChem CID171990647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(O[C@@H]4CCC(F)(F)C[C@@]4(C)O)n3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033687/BDB033687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033687/BDB033687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033687/BDB033687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033687/BDB033687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033687/BDB033687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676244 IC50 >1000 nM Moderate DOI: 10.7270/Q2GM8CMT 1