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BDBM530342

E3L022936
Internal ID: BDB022936
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022936/BDB022936.sdf
Basic Properties
Compound ID
E3L022936
Internal ID
BDB022936
Molecular formula
C26H30F3N7O
Molecular weight
513.568000
Exact mass
513.246393
XLogP
3.9812
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 4.90000000 nM
2 activity record(s) imported
InChIKey
GYBUJODTBQXUHX-URZJWIJPSA-N
SMILES
C[C@@H]1Cc2cnc(Nc3cnn(C)c3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1cccc(C(F)(F)F)c1
Aliases
BDBM530342 (preferred) BDBM530342 (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:BDBM530342 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530342 Open - 10.7270/Q2MC936B
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cnc(Nc3cnn(C)c3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022936/BDB022936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022936/BDB022936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022936/BDB022936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022936/BDB022936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022936/BDB022936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530342 IC50 4.9 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530342 IC50 12 nM High DOI: 10.7270/Q2MC936B 1