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BDBM525406

E3L022469
Internal ID: BDB022469
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022469/BDB022469.sdf
Basic Properties
Compound ID
E3L022469
Internal ID
BDB022469
Molecular formula
C21H21N5O2
Molecular weight
375.432000
Exact mass
375.169525
XLogP
4.0925
TPSA
98.9100
HBA / HBD
4 / 4
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
NCJFRNDCMJMAFJ-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(CC)[nH]n3)c2)cc1
Aliases
BDBM525406 (preferred) N-[3-[(5-ethyl-1H-pyrazol-3-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide (source_name) BDBM525406 (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:BDBM525406 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525406 Open - 10.7270/Q2W66PXD
PubChem CID124111207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(CC)[nH]n3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022469/BDB022469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022469/BDB022469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022469/BDB022469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022469/BDB022469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022469/BDB022469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525406 IC50 >100 nM Uncertain DOI: 10.7270/Q2W66PXD 1