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BDBM525408

E3L022471
Internal ID: BDB022471
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022471/BDB022471.sdf
Basic Properties
Compound ID
E3L022471
Internal ID
BDB022471
Molecular formula
C26H35N5O2
Molecular weight
449.599000
Exact mass
449.279075
XLogP
3.8531
TPSA
81.3300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
JDYQFGCWGWMKSX-VMPITWQZSA-N
SMILES
CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(C2CCN(C(=O)/C=C/CN(C)C)CC2)c1
Aliases
BDBM525408 (preferred) N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]phenyl]propanamide (source_name) BDBM525408 (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:BDBM525408 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525408 Open - 10.7270/Q2W66PXD
PubChem CID124111014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(C2CCN(C(=O)/C=C/CN(C)C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022471/BDB022471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022471/BDB022471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022471/BDB022471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022471/BDB022471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022471/BDB022471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525408 IC50 >100 nM Uncertain DOI: 10.7270/Q2W66PXD 1