< Back to small molecule database

BDBM525346

E3L022414
Internal ID: BDB022414
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022414/BDB022414.sdf
Basic Properties
Compound ID
E3L022414
Internal ID
BDB022414
Molecular formula
C23H23N5O2
Molecular weight
401.470000
Exact mass
401.185175
XLogP
4.2158
TPSA
99.7700
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
ZGNFJXHNIRUYHS-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(-c2cccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)c2)nc1
Aliases
BDBM525346 (preferred) N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[5-(prop-2-enoylamino)-2-pyridinyl]phenyl]propanamide (source_name) BDBM525346 (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:BDBM525346 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525346 Open - 10.7270/Q2W66PXD
PubChem CID124111163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(-c2cccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)c2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022414/BDB022414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022414/BDB022414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022414/BDB022414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022414/BDB022414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022414/BDB022414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525346 IC50 62 nM High DOI: 10.7270/Q2W66PXD 1