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BDBM525329

E3L022398
Internal ID: BDB022398
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022398/BDB022398.sdf
Basic Properties
Compound ID
E3L022398
Internal ID
BDB022398
Molecular formula
C26H29N5O2
Molecular weight
443.551000
Exact mass
443.232125
XLogP
4.1916
TPSA
90.1200
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
RDIXRPLZSJLFTI-QPJJXVBHSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1ccc(-c2cccc(CC(=O)Nc3cc(C4CC4)[nH]n3)c2)cc1
Aliases
BDBM525329 (preferred) (E)-N-[4-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide (source_name) BDBM525329 (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:BDBM525329 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525329 Open - 10.7270/Q2W66PXD
PubChem CID124111181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C/C=C/C(=O)Nc1ccc(-c2cccc(CC(=O)Nc3cc(C4CC4)[nH]n3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022398/BDB022398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022398/BDB022398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022398/BDB022398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022398/BDB022398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022398/BDB022398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525329 IC50 >100 nM Uncertain DOI: 10.7270/Q2W66PXD 1