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BDBM530418

E3L023007
Internal ID: BDB023007
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB023007/BDB023007.sdf
Basic Properties
Compound ID
E3L023007
Internal ID
BDB023007
Molecular formula
C31H36N4O2
Molecular weight
496.655000
Exact mass
496.283826
XLogP
4.4279
TPSA
57.7000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 7.41000000 nM
2 activity record(s) imported
InChIKey
SBXUVFLJUOJULC-QLCOJLISSA-N
SMILES
C[C@H]1Cc2cnc(NC3(c4ccccc4)COC3)cc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
Aliases
BDBM530418 (preferred) [(3S)-3-methyl-7-[(3-phenyloxetan-3-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530418 (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:BDBM530418 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530418 Open - 10.7270/Q2MC936B
PubChem CID163200347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1Cc2cnc(NC3(c4ccccc4)COC3)cc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023007/BDB023007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023007/BDB023007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023007/BDB023007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023007/BDB023007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023007/BDB023007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530418 IC50 7.41 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530418 IC50 30 nM High DOI: 10.7270/Q2MC936B 1