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US10717746, Example 25

E3L019332
Internal ID: BDB019332
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB019332/BDB019332.sdf
Basic Properties
Compound ID
E3L019332
Internal ID
BDB019332
Molecular formula
C22H28FN5O2
Molecular weight
413.497000
Exact mass
413.222703
XLogP
3.2999
TPSA
88.9100
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 548.00000000 nM
1 activity record(s) imported
InChIKey
JTIFUJUJDWUQEV-LSDHHAIUSA-N
SMILES
CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(F)cn2)C1
Aliases
BDBM454542 (preferred) US10717746, Example 25 (source_name) BDBM454542 (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:BDBM454542 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454542 Open - 10.1021/acs.jmedchem.0c01754 PMID: 33306391
PubChem CID124155169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(F)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019332/BDB019332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019332/BDB019332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019332/BDB019332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019332/BDB019332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019332/BDB019332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM454542 IC50 548 nM Moderate DOI: 10.1021/acs.jmedchem.0c01754
PMID: 33306391 		1