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BDBM525409

E3L022472
Internal ID: BDB022472
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022472/BDB022472.sdf
Basic Properties
Compound ID
E3L022472
Internal ID
BDB022472
Molecular formula
C21H20N4O2
Molecular weight
360.417000
Exact mass
360.158626
XLogP
3.6908
TPSA
86.8800
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
UADWXWRNCKWWNR-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(-c2cccc(CC(=O)Nc3cc(C)[nH]n3)c2)cc1
Aliases
BDBM525409 (preferred) N-[4-[3-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]phenyl]prop-2-enamide (source_name) BDBM525409 (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:BDBM525409 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525409 Open - 10.7270/Q2W66PXD
PubChem CID124118346 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(-c2cccc(CC(=O)Nc3cc(C)[nH]n3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022472/BDB022472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022472/BDB022472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022472/BDB022472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022472/BDB022472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022472/BDB022472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525409 IC50 30000 nM Low DOI: 10.7270/Q2W66PXD 1