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BDBM525349

E3L022417
Internal ID: BDB022417
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022417/BDB022417.sdf
Basic Properties
Compound ID
E3L022417
Internal ID
BDB022417
Molecular formula
C25H25FN4O2
Molecular weight
432.499000
Exact mass
432.196154
XLogP
5.3500
TPSA
86.8800
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 25.00000000 nM
1 activity record(s) imported
InChIKey
GALFFUXCRBJGEU-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(-c2cccc(C(CC)C(=O)Nc3cc(C4CC4)[nH]n3)c2)cc1F
Aliases
BDBM525349 (preferred) N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]butanamide (source_name) BDBM525349 (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:BDBM525349 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525349 Open - 10.7270/Q2W66PXD
PubChem CID124110998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(-c2cccc(C(CC)C(=O)Nc3cc(C4CC4)[nH]n3)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022417/BDB022417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022417/BDB022417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022417/BDB022417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022417/BDB022417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022417/BDB022417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525349 IC50 <25 nM High DOI: 10.7270/Q2W66PXD 1