< Back to small molecule database

BDBM731414

E3L036723
Internal ID: BDB036723
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB036723/BDB036723.sdf
Basic Properties
Compound ID
E3L036723
Internal ID
BDB036723
Molecular formula
C27H37N7O4
Molecular weight
523.638000
Exact mass
523.290703
XLogP
2.9036
TPSA
131.6900
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
WDSSIYQCPVYHCK-OAQYLSRUSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)C2CCOCC2)C3(C)C)cc1
Aliases
BDBM731414 (preferred) N-[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]-6,6-dimethyl-3-[[4-(prop-2-enoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (source_name) BDBM731414 (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:BDBM731414 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731414 Open - 10.7270/Q2XS60X9
PubChem CID153631917 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)N[C@H](CN(C)C)C2CCOCC2)C3(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036723/BDB036723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036723/BDB036723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036723/BDB036723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036723/BDB036723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036723/BDB036723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM731414 IC50 13 nM High DOI: 10.7270/Q2XS60X9 1