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US20250145632, Example Z2

E3L037274
Internal ID: BDB037274
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB037274/BDB037274.sdf
Basic Properties
Compound ID
E3L037274
Internal ID
BDB037274
Molecular formula
C22H23F3N6O
Molecular weight
444.461000
Exact mass
444.188544
XLogP
3.6535
TPSA
85.9400
HBA / HBD
5 / 3
Rotatable bonds
0
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 4.58000000 nM
1 activity record(s) imported
InChIKey
AUIDPIHWVJVXJZ-CQSZACIVSA-N
SMILES
O=C1NCCCCN2CC[C@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3cc1ccc23
Aliases
BDBM738790 (preferred) US20250145632, Example Z2 (source_name) BDBM738790 (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:BDBM738790 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM738790 Open - 10.7270/Q2GB28MJ
PubChem CID176733149 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCCCN2CC[C@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3cc1ccc23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037274/BDB037274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037274/BDB037274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037274/BDB037274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037274/BDB037274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037274/BDB037274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM738790 IC50 4.58 nM Very high DOI: 10.7270/Q2GB28MJ 1