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US20230295130, Example T-46

E3L030886
Internal ID: BDB030886
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB030886/BDB030886.sdf
Basic Properties
Compound ID
E3L030886
Internal ID
BDB030886
Molecular formula
C20H18BrF3N6O2
Molecular weight
511.302000
Exact mass
510.062671
XLogP
4.1366
TPSA
95.1700
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
MPNPVJWRYQUBBW-JTQLQIEISA-N
SMILES
O=C1OCCN1c1ccc2c(-c3nc(N[C@H]4CCNC4)ncc3C(F)(F)F)c[nH]c2c1Br
Aliases
BDBM619422 (preferred) US20230295130, Example T-46 (source_name) BDBM619422 (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:BDBM619422 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619422 Open - 10.7270/Q2TB1C2B
PubChem CID169428887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1OCCN1c1ccc2c(-c3nc(N[C@H]4CCNC4)ncc3C(F)(F)F)c[nH]c2c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030886/BDB030886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030886/BDB030886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030886/BDB030886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030886/BDB030886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030886/BDB030886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619422 IC50 275 nM Moderate DOI: 10.7270/Q2TB1C2B 1