< Back to small molecule database

BDBM525331

E3L022400
Internal ID: BDB022400
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022400/BDB022400.sdf
Basic Properties
Compound ID
E3L022400
Internal ID
BDB022400
Molecular formula
C28H35N5O2
Molecular weight
473.621000
Exact mass
473.279075
XLogP
5.1727
TPSA
90.1200
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
JQLASICYXWOLAZ-DHZHZOJOSA-N
SMILES
CC(C(=O)Nc1cc(C(C)(C)C)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN(C)C)cc2)c1
Aliases
BDBM525331 (preferred) (E)-N-[4-[3-[1-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide (source_name) BDBM525331 (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:BDBM525331 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525331 Open - 10.7270/Q2W66PXD
PubChem CID124118342 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C(=O)Nc1cc(C(C)(C)C)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN(C)C)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022400/BDB022400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022400/BDB022400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022400/BDB022400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022400/BDB022400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022400/BDB022400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525331 IC50 >100 nM Uncertain DOI: 10.7270/Q2W66PXD 1