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BDBM525402

E3L022465
Internal ID: BDB022465
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022465/BDB022465.sdf
Basic Properties
Compound ID
E3L022465
Internal ID
BDB022465
Molecular formula
C22H22N6O2
Molecular weight
402.458000
Exact mass
402.180424
XLogP
3.6108
TPSA
112.6600
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 25.00000000 nM
1 activity record(s) imported
InChIKey
GMNVYRVFOCFQPC-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cncc(-c2cccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)c2)n1
Aliases
BDBM525402 (preferred) N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide (source_name) BDBM525402 (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:BDBM525402 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525402 Open - 10.7270/Q2W66PXD
PubChem CID124118411 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cncc(-c2cccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022465/BDB022465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022465/BDB022465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022465/BDB022465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022465/BDB022465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022465/BDB022465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525402 IC50 <25 nM High DOI: 10.7270/Q2W66PXD 1