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BDBM525378

E3L022442
Internal ID: BDB022442
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022442/BDB022442.sdf
Basic Properties
Compound ID
E3L022442
Internal ID
BDB022442
Molecular formula
C28H34N6O2
Molecular weight
486.620000
Exact mass
486.274324
XLogP
4.9278
TPSA
103.0100
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
IC50 < 25.00000000 nM
1 activity record(s) imported
InChIKey
ILWXRPGNXYTZIP-JXMROGBWSA-N
SMILES
CCN(CC)C/C=C/C(=O)Nc1ccc(-c2cccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)c2)cn1
Aliases
BDBM525378 (preferred) (E)-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide (source_name) BDBM525378 (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:BDBM525378 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525378 Open - 10.7270/Q2W66PXD
PubChem CID124111078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C/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/BDB022442/BDB022442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022442/BDB022442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022442/BDB022442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022442/BDB022442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022442/BDB022442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525378 IC50 <25 nM High DOI: 10.7270/Q2W66PXD 1