< Back to small molecule database

US20230295130, Example T-33

E3L030873
Internal ID: BDB030873
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB030873/BDB030873.sdf
Basic Properties
Compound ID
E3L030873
Internal ID
BDB030873
Molecular formula
C23H27F3N6O2
Molecular weight
476.503000
Exact mass
476.214759
XLogP
4.2949
TPSA
95.3100
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
KEFMDBNSOZOKGL-ZDUSSCGKSA-N
SMILES
CN(C)C(=O)n1cc(-c2nc(N[C@H]3CCC(C)(C)NC3)ncc2C(F)(F)F)c2ccc(O)cc21
Aliases
BDBM619409 (preferred) US20230295130, Example T-33 (source_name) BDBM619409 (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:BDBM619409 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619409 Open - 10.7270/Q2TB1C2B
PubChem CID163704897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)n1cc(-c2nc(N[C@H]3CCC(C)(C)NC3)ncc2C(F)(F)F)c2ccc(O)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030873/BDB030873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030873/BDB030873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030873/BDB030873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030873/BDB030873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030873/BDB030873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619409 IC50 275 nM Moderate DOI: 10.7270/Q2TB1C2B 1