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BDBM731416

E3L036725
Internal ID: BDB036725
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB036725/BDB036725.sdf
Basic Properties
Compound ID
E3L036725
Internal ID
BDB036725
Molecular formula
C28H31N7O3
Molecular weight
513.602000
Exact mass
513.248838
XLogP
3.7335
TPSA
122.4600
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
HUSCDVQJPZERFH-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)NC2CN(C)Cc4ccccc42)C3(C)C)cc1
Aliases
BDBM731416 (preferred) 3-(4-acrylamidobenzamido)-6,6-dimethyl-N-(2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide (source_name) BDBM731416 (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:BDBM731416 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731416 Open - 10.7270/Q2XS60X9
PubChem CID153631866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)NC2CN(C)Cc4ccccc42)C3(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036725/BDB036725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036725/BDB036725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036725/BDB036725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036725/BDB036725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036725/BDB036725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM731416 IC50 15 nM High DOI: 10.7270/Q2XS60X9 1