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US20230295130, Example T-62

E3L030900
Internal ID: BDB030900
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB030900/BDB030900.sdf
Basic Properties
Compound ID
E3L030900
Internal ID
BDB030900
Molecular formula
C22H24BrF3N6O3
Molecular weight
557.371000
Exact mass
556.104535
XLogP
4.7650
TPSA
113.1900
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
URVIWVKLCXYHJT-LBPRGKRZSA-N
SMILES
COCCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1Br
Aliases
BDBM619438 (preferred) US20230295130, Example T-62 (source_name) BDBM619438 (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:BDBM619438 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619438 Open - 10.7270/Q2TB1C2B
PubChem CID169428901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOC(=O)Nc1ccc2c(-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/BDB030900/BDB030900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030900/BDB030900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030900/BDB030900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030900/BDB030900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030900/BDB030900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619438 IC50 <50 nM High DOI: 10.7270/Q2TB1C2B 1