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BDBM50367676

E3L054234
Internal ID: BDB054234
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB054234/BDB054234.sdf
Basic Properties
Compound ID
E3L054234
Internal ID
BDB054234
Molecular formula
C32H32N6O2
Molecular weight
532.648000
Exact mass
532.258674
XLogP
5.4585
TPSA
103.0500
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
HDJBGURZVALLMD-KWQFAZJVSA-N
SMILES
Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
Aliases
BDBM50367676 (preferred) BDBM50367676 (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:BDBM50367676 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367676 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 Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054234/BDB054234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054234/BDB054234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054234/BDB054234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054234/BDB054234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054234/BDB054234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50367676 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.8b00683
PMID: 30067358 		1