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BDBM50367849

E3L054248
Internal ID: BDB054248
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB054248/BDB054248.sdf
Basic Properties
Compound ID
E3L054248
Internal ID
BDB054248
Molecular formula
C30H31N7O
Molecular weight
505.626000
Exact mass
505.259009
XLogP
5.4933
TPSA
98.8700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KHMZQQYEYPDOBI-DBAYTGFXSA-N
SMILES
Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
Aliases
BDBM50367849 (preferred) BDBM50367849 (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:BDBM50367849 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367849 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)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054248/BDB054248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054248/BDB054248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054248/BDB054248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054248/BDB054248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054248/BDB054248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50367849 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.8b00683
PMID: 30067358 		1