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Ykl-5-124

E3L059219
Internal ID: BDB059219
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059219/BDB059219.sdf
Basic Properties
Compound ID
E3L059219
Internal ID
BDB059219
Molecular formula
C28H33N7O3
Molecular weight
515.618000
Exact mass
515.264488
XLogP
3.8497
TPSA
122.4600
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 9.70000000 nM
2 activity record(s) imported
InChIKey
KPABJHHKKJIDGX-JOCHJYFZSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1
Aliases
BDBM50526795 (preferred) Ykl-5-124 (source_name) BDBM50526795 (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:BDBM50526795 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50526795 Open - 10.1016/j.bmcl.2019.126637; 10.1021/acs.jmedchem.9b01985 PMID: 31477350; 32150405
PubChem CID121443990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059219/BDB059219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059219/BDB059219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059219/BDB059219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059219/BDB059219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059219/BDB059219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50526795 IC50 9.7 nM Very high DOI: 10.1021/acs.jmedchem.9b01985
PMID: 32150405 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50526795 IC50 53 nM High DOI: 10.1016/j.bmcl.2019.126637
PMID: 31477350 		1