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BDBM50367682

E3L054235
Internal ID: BDB054235
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB054235/BDB054235.sdf
Basic Properties
Compound ID
E3L054235
Internal ID
BDB054235
Molecular formula
C16H20BrN5O6
Molecular weight
458.269000
Exact mass
457.059695
XLogP
-0.3551
TPSA
175.8100
HBA / HBD
9 / 4
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
FECJFYFWBIAIIL-WYLSKWGASA-N
SMILES
CC(C)C(=O)OC[C@@H]1O[C@@H](n2cnc(N)c3c(C(N)=O)c(Br)nc2-3)[C@@H](O)[C@@H]1O
Aliases
BDBM50367682 (preferred) BDBM50367682 (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:BDBM50367682 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367682 Open - 10.1021/acs.jmedchem.8b00683 PMID: 30067358
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)OC[C@@H]1O[C@@H](n2cnc(N)c3c(C(N)=O)c(Br)nc2-3)[C@@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054235/BDB054235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054235/BDB054235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054235/BDB054235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054235/BDB054235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054235/BDB054235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50367682 IC50 1200 nM Low DOI: 10.1021/acs.jmedchem.8b00683
PMID: 30067358 		1