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BDBM525333

E3L022402
Internal ID: BDB022402
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022402/BDB022402.sdf
Basic Properties
Compound ID
E3L022402
Internal ID
BDB022402
Molecular formula
C28H32N6O3
Molecular weight
500.603000
Exact mass
500.253589
XLogP
3.9182
TPSA
112.2400
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
ZNHSMYOYLFQLTL-MTGFJVSHSA-N
SMILES
C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)c1
Aliases
BDBM525333 (preferred) (E)-N-[5-[3-[(2R)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide (source_name) BDBM525333 (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:BDBM525333 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525333 Open - 10.7270/Q2W66PXD
PubChem CID163199807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022402/BDB022402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022402/BDB022402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022402/BDB022402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022402/BDB022402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022402/BDB022402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525333 IC50 >100 nM Uncertain DOI: 10.7270/Q2W66PXD 1