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BDBM525341

E3L022410
Internal ID: BDB022410
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022410/BDB022410.sdf
Basic Properties
Compound ID
E3L022410
Internal ID
BDB022410
Molecular formula
C24H23FN4O2
Molecular weight
418.472000
Exact mass
418.180504
XLogP
4.9599
TPSA
86.8800
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
JXTNBBXDHFAGLE-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(-c2cccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)c2)cc1F
Aliases
BDBM525341 (preferred) N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]propanamide (source_name) BDBM525341 (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:BDBM525341 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525341 Open - 10.7270/Q2W66PXD
PubChem CID124111024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(-c2cccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022410/BDB022410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022410/BDB022410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022410/BDB022410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022410/BDB022410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022410/BDB022410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525341 IC50 62 nM High DOI: 10.7270/Q2W66PXD 1