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US20230295130, Example T-43

E3L030883
Internal ID: BDB030883
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB030883/BDB030883.sdf
Basic Properties
Compound ID
E3L030883
Internal ID
BDB030883
Molecular formula
C23H26BrF3N6O2
Molecular weight
555.399000
Exact mass
554.125271
XLogP
5.7746
TPSA
103.9600
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
NVTQPFBCABLDBL-LBPRGKRZSA-N
SMILES
CCOC(=O)Nc1ccc2c(-c3nc(N[C@@H]4CNCC(C)(C)C4)ncc3C(F)(F)F)c[nH]c2c1Br
Aliases
BDBM619419 (preferred) US20230295130, Example T-43 (source_name) BDBM619419 (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:BDBM619419 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619419 Open - 10.7270/Q2TB1C2B
PubChem CID169428884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Nc1ccc2c(-c3nc(N[C@@H]4CNCC(C)(C)C4)ncc3C(F)(F)F)c[nH]c2c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030883/BDB030883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030883/BDB030883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030883/BDB030883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030883/BDB030883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030883/BDB030883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619419 IC50 <50 nM High DOI: 10.7270/Q2TB1C2B 1