< Back to small molecule database

BDBM525353

E3L022421
Internal ID: BDB022421
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022421/BDB022421.sdf
Basic Properties
Compound ID
E3L022421
Internal ID
BDB022421
Molecular formula
C28H32FN5O2
Molecular weight
489.595000
Exact mass
489.254003
XLogP
5.2818
TPSA
90.1200
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 < 25.00000000 nM
1 activity record(s) imported
InChIKey
XTFHGMCOJLLLQQ-RMKNXTFCSA-N
SMILES
CCC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN(C)C)c(F)c2)c1
Aliases
BDBM525353 (preferred) N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-fluorophenyl]phenyl]butanamide (source_name) BDBM525353 (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:BDBM525353 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525353 Open - 10.7270/Q2W66PXD
PubChem CID124111043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN(C)C)c(F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022421/BDB022421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022421/BDB022421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022421/BDB022421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022421/BDB022421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022421/BDB022421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525353 IC50 <25 nM High DOI: 10.7270/Q2W66PXD 1