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US11014911, Example 15

E3L020873
Internal ID: BDB020873
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB020873/BDB020873.sdf
Basic Properties
Compound ID
E3L020873
Internal ID
BDB020873
Molecular formula
C19H25N5O4
Molecular weight
387.440000
Exact mass
387.190654
XLogP
2.8021
TPSA
122.1400
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 6.30000000 nM
1 activity record(s) imported
InChIKey
IJIGRXABGQBDBA-QWHCGFSZSA-N
SMILES
Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)on1
Aliases
BDBM498187 (preferred) US11014911, Example 15 (source_name) BDBM498187 (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:BDBM498187 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498187 Open - 10.7270/Q22F7SJ2
PubChem CID154616850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020873/BDB020873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020873/BDB020873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020873/BDB020873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020873/BDB020873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020873/BDB020873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM498187 Ki 6.3 nM Very high DOI: 10.7270/Q22F7SJ2 1