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US10829490, Cmpd # 1

E3L019815
Internal ID: BDB019815
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB019815/BDB019815.sdf
Basic Properties
Compound ID
E3L019815
Internal ID
BDB019815
Molecular formula
C22H28N8O2
Molecular weight
436.520000
Exact mass
436.233522
XLogP
1.0368
TPSA
106.5900
HBA / HBD
9 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
UNHLUCCQTMZQPA-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CC4=O)C(=O)NCC3(C)C)nc2)CC1
Aliases
BDBM472673 (preferred) US10829490, Cmpd # 1 (source_name) BDBM472673 (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:BDBM472673 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM472673 Open - 10.7270/Q20V8GV8
PubChem CID91971970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CC4=O)C(=O)NCC3(C)C)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019815/BDB019815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019815/BDB019815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019815/BDB019815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019815/BDB019815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019815/BDB019815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM472673 IC50 >100000 nM Low DOI: 10.7270/Q20V8GV8 1