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US11447493, Example 49

E3L027551
Internal ID: BDB027551
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027551/BDB027551.sdf
Basic Properties
Compound ID
E3L027551
Internal ID
BDB027551
Molecular formula
C23H25N5O2
Molecular weight
403.486000
Exact mass
403.200825
XLogP
3.6133
TPSA
87.2200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
CTFVTQDBNNPXAX-LJQANCHMSA-N
SMILES
CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1
Aliases
BDBM572084 (preferred) US11447493, Example 49 (source_name) BDBM572084 (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:BDBM572084 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572084 Open - 10.7270/Q2CF9TBB
PubChem CID156086790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027551/BDB027551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027551/BDB027551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027551/BDB027551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027551/BDB027551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027551/BDB027551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572084 IC50 5500 nM Low DOI: 10.7270/Q2CF9TBB 1