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US10829490, Cmpd # 7

E3L019820
Internal ID: BDB019820
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB019820/BDB019820.sdf
Basic Properties
Compound ID
E3L019820
Internal ID
BDB019820
Molecular formula
C21H27N7O
Molecular weight
393.495000
Exact mass
393.227708
XLogP
2.3123
TPSA
77.4900
HBA / HBD
8 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
MPKVXUVEJFYHOA-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(Nc3ncc4c(n3)N3CCCCC3CC4=O)nc2)CC1
Aliases
BDBM472681 (preferred) US10829490, Cmpd # 7 (source_name) BDBM472681 (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:BDBM472681 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM472681 Open - 10.7270/Q20V8GV8
PubChem CID138598470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(Nc3ncc4c(n3)N3CCCCC3CC4=O)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019820/BDB019820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019820/BDB019820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019820/BDB019820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019820/BDB019820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019820/BDB019820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM472681 IC50 >100000 nM Low DOI: 10.7270/Q20V8GV8 1