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DC-K2in212

E3L060666
Internal ID: BDB060666
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB060666/BDB060666.sdf
Basic Properties
Compound ID
E3L060666
Internal ID
BDB060666
Molecular formula
C23H15F3N6O3
Molecular weight
480.406000
Exact mass
480.115773
XLogP
3.4925
TPSA
142.8600
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 18000.00000000 nM
1 activity record(s) imported
InChIKey
JNYWLVWHCGXRPJ-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
Aliases
BDBM50563486 (preferred) DC-K2in212 (source_name) BDBM50563486 (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:BDBM50563486 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563486 Open - 10.1016/j.ejmech.2021.113281 PMID: 33611192
PubChem CID162657070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060666/BDB060666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060666/BDB060666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060666/BDB060666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060666/BDB060666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060666/BDB060666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50563486 IC50 >18000 nM Low DOI: 10.1016/j.ejmech.2021.113281
PMID: 33611192 		1