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BDBM525381

E3L022445
Internal ID: BDB022445
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022445/BDB022445.sdf
Basic Properties
Compound ID
E3L022445
Internal ID
BDB022445
Molecular formula
C28H31FN6O3
Molecular weight
518.593000
Exact mass
518.244167
XLogP
4.0573
TPSA
112.2400
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
JADXDCWRGVSHHM-ZZXKWVIFSA-N
SMILES
CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)c(F)n2)c1
Aliases
BDBM525381 (preferred) (E)-N-[6-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-fluoro-3-pyridinyl]-4-morpholin-4-ylbut-2-enamide (source_name) BDBM525381 (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:BDBM525381 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525381 Open - 10.7270/Q2W66PXD
PubChem CID124111214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)c(F)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022445/BDB022445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022445/BDB022445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022445/BDB022445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022445/BDB022445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022445/BDB022445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525381 IC50 >100 nM Uncertain DOI: 10.7270/Q2W66PXD 1