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BDBM525330

E3L022399
Internal ID: BDB022399
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022399/BDB022399.sdf
Basic Properties
Compound ID
E3L022399
Internal ID
BDB022399
Molecular formula
C26H31N5O2
Molecular weight
445.567000
Exact mass
445.247775
XLogP
4.4376
TPSA
90.1200
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
XLFLDHATWQIKPP-JXMROGBWSA-N
SMILES
CCc1cc(NC(=O)C(C)c2cccc(-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)n[nH]1
Aliases
BDBM525330 (preferred) (E)-4-(dimethylamino)-N-[4-[3-[1-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]but-2-enamide (source_name) BDBM525330 (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:BDBM525330 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525330 Open - 10.7270/Q2W66PXD
PubChem CID124118344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(NC(=O)C(C)c2cccc(-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022399/BDB022399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022399/BDB022399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022399/BDB022399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022399/BDB022399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022399/BDB022399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525330 IC50 >100 nM Uncertain DOI: 10.7270/Q2W66PXD 1