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US20230295130, Example T-08

E3L030848
Internal ID: BDB030848
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB030848/BDB030848.sdf
Basic Properties
Compound ID
E3L030848
Internal ID
BDB030848
Molecular formula
C22H22BrF3N6O
Molecular weight
523.357000
Exact mass
522.099056
XLogP
4.9186
TPSA
94.7300
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
FZNLOMMGDFRDGV-LBPRGKRZSA-N
SMILES
O=C(Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1Br)C1CC1
Aliases
BDBM619384 (preferred) US20230295130, Example T-08 (source_name) BDBM619384 (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:BDBM619384 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619384 Open - 10.7270/Q2TB1C2B
PubChem CID169428853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1Br)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030848/BDB030848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030848/BDB030848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030848/BDB030848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030848/BDB030848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030848/BDB030848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619384 IC50 <50 nM High DOI: 10.7270/Q2TB1C2B 1