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BDBM525327

E3L022396
Internal ID: BDB022396
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022396/BDB022396.sdf
Basic Properties
Compound ID
E3L022396
Internal ID
BDB022396
Molecular formula
C27H30FN5O2
Molecular weight
475.568000
Exact mass
475.238353
XLogP
4.8917
TPSA
90.1200
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
VXEHWKXHDMNAIH-SNAWJCMRSA-N
SMILES
CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cc(-c2ccc(NC(=O)/C=C/CN(C)C)cc2)ccc1F
Aliases
BDBM525327 (preferred) (E)-N-[4-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]-4-fluorophenyl]phenyl]-4-(dimethylamino)but-2-enamide (source_name) BDBM525327 (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:BDBM525327 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525327 Open - 10.7270/Q2W66PXD
PubChem CID124111196 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)c1cc(-c2ccc(NC(=O)/C=C/CN(C)C)cc2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022396/BDB022396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022396/BDB022396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022396/BDB022396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022396/BDB022396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022396/BDB022396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525327 IC50 >100 nM Uncertain DOI: 10.7270/Q2W66PXD 1