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BDBM731411

E3L036720
Internal ID: BDB036720
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB036720/BDB036720.sdf
Basic Properties
Compound ID
E3L036720
Internal ID
BDB036720
Molecular formula
C29H38N8O3
Molecular weight
546.676000
Exact mass
546.306687
XLogP
3.9431
TPSA
127.5100
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 69.00000000 nM
1 activity record(s) imported
InChIKey
HPJFDIZTLNXTTE-HSZRJFAPSA-N
SMILES
C=CC(=O)Nc1ccc2c(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)C3CCOCC3)C4(C)C)nccc2c1
Aliases
BDBM731411 (preferred) N-[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]-6,6-dimethyl-3-[[6-(prop-2-enoylamino)isoquinolin-1-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (source_name) BDBM731411 (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:BDBM731411 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731411 Open - 10.7270/Q2XS60X9
PubChem CID153631895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc2c(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)C3CCOCC3)C4(C)C)nccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036720/BDB036720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036720/BDB036720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036720/BDB036720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036720/BDB036720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036720/BDB036720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM731411 IC50 69 nM High DOI: 10.7270/Q2XS60X9 1