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US20230295130, Example T-06

E3L030846
Internal ID: BDB030846
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB030846/BDB030846.sdf
Basic Properties
Compound ID
E3L030846
Internal ID
BDB030846
Molecular formula
C22H22BrF3N6O2
Molecular weight
539.356000
Exact mass
538.093971
XLogP
4.9168
TPSA
95.1700
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
RUIUCWIBVBHCNR-LBPRGKRZSA-N
SMILES
O=C1OCCCN1c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1Br
Aliases
BDBM619382 (preferred) US20230295130, Example T-06 (source_name) BDBM619382 (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:BDBM619382 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619382 Open - 10.7270/Q2TB1C2B
PubChem CID169428851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1OCCCN1c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030846/BDB030846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030846/BDB030846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030846/BDB030846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030846/BDB030846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030846/BDB030846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619382 IC50 <50 nM High DOI: 10.7270/Q2TB1C2B 1