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BDBM525399

E3L022462
Internal ID: BDB022462
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022462/BDB022462.sdf
Basic Properties
Compound ID
E3L022462
Internal ID
BDB022462
Molecular formula
C26H26N4O2
Molecular weight
426.520000
Exact mass
426.205576
XLogP
4.7714
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 25.00000000 nM
1 activity record(s) imported
InChIKey
MPCBRTRKWFIMPP-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCc2cc(-c3cccc(C(C)C(=O)Nc4cc(C5CC5)[nH]n4)c3)ccc21
Aliases
BDBM525399 (preferred) N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-(1-prop-2-enoyl-2,3-dihydroindol-5-yl)phenyl]propanamide (source_name) BDBM525399 (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:BDBM525399 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525399 Open - 10.7270/Q2W66PXD
PubChem CID124118358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCc2cc(-c3cccc(C(C)C(=O)Nc4cc(C5CC5)[nH]n4)c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022462/BDB022462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022462/BDB022462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022462/BDB022462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022462/BDB022462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022462/BDB022462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525399 IC50 <25 nM High DOI: 10.7270/Q2W66PXD 1