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BDBM525363

E3L022431
Internal ID: BDB022431
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022431/BDB022431.sdf
Basic Properties
Compound ID
E3L022431
Internal ID
BDB022431
Molecular formula
C25H27N5O3
Molecular weight
445.523000
Exact mass
445.211390
XLogP
4.2324
TPSA
109.0000
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
SISWNQFWTSKWLM-QPJJXVBHSA-N
SMILES
COC/C=C/C(=O)Nc1ccc(-c2cccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)c2)cn1
Aliases
BDBM525363 (preferred) (E)-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-methoxybut-2-enamide (source_name) BDBM525363 (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:BDBM525363 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525363 Open - 10.7270/Q2W66PXD
PubChem CID124111221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC/C=C/C(=O)Nc1ccc(-c2cccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022431/BDB022431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022431/BDB022431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022431/BDB022431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022431/BDB022431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022431/BDB022431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525363 IC50 >100 nM Uncertain DOI: 10.7270/Q2W66PXD 1