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US11447493, Example 80

E3L027581
Internal ID: BDB027581
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027581/BDB027581.sdf
Basic Properties
Compound ID
E3L027581
Internal ID
BDB027581
Molecular formula
C24H23N5O3
Molecular weight
429.480000
Exact mass
429.180090
XLogP
2.8678
TPSA
87.6600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
ORZWXCBRFNEYDM-GOSISDBHSA-N
SMILES
C=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
Aliases
BDBM572115 (preferred) US11447493, Example 80 (source_name) BDBM572115 (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:BDBM572115 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572115 Open - 10.7270/Q2CF9TBB
PubChem CID151378995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027581/BDB027581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027581/BDB027581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027581/BDB027581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027581/BDB027581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027581/BDB027581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572115 IC50 550 nM Moderate DOI: 10.7270/Q2CF9TBB 1