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US11447493, Example 10

E3L027512
Internal ID: BDB027512
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027512/BDB027512.sdf
Basic Properties
Compound ID
E3L027512
Internal ID
BDB027512
Molecular formula
C23H22ClN5O2
Molecular weight
435.915000
Exact mass
435.146203
XLogP
4.1244
TPSA
87.2200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 65000.00000000 nM
1 activity record(s) imported
InChIKey
YEUXYLMZOGKIDT-LJQANCHMSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
Aliases
BDBM572045 (preferred) US11447493, Example 10 (source_name) BDBM572045 (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:BDBM572045 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572045 Open - 10.7270/Q2CF9TBB
PubChem CID152507678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027512/BDB027512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027512/BDB027512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027512/BDB027512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027512/BDB027512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027512/BDB027512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572045 IC50 65000 nM Low DOI: 10.7270/Q2CF9TBB 1