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BDBM731418

E3L036727
Internal ID: BDB036727
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB036727/BDB036727.sdf
Basic Properties
Compound ID
E3L036727
Internal ID
BDB036727
Molecular formula
C26H37N7O3
Molecular weight
495.628000
Exact mass
495.295788
XLogP
3.3949
TPSA
114.6200
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 3310.00000000 nM
1 activity record(s) imported
InChIKey
WOCNOOCOZFSURY-OAQYLSRUSA-N
SMILES
C=CC(=O)Nc1ccc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)C2CCOCC2)C3(C)C)cc1
Aliases
BDBM731418 (preferred) (S)-3-((4-acrylamidophenyl)amino)-N-(2-(dimethylamino)-1-(tetrahydro-2H-pyran-4-yl)ethyl)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide (source_name) BDBM731418 (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:BDBM731418 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731418 Open - 10.7270/Q2XS60X9
PubChem CID153631863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(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/BDB036727/BDB036727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036727/BDB036727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036727/BDB036727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036727/BDB036727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036727/BDB036727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM731418 IC50 3310 nM Low DOI: 10.7270/Q2XS60X9 1