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US20240166635, Example 144a

E3L033804
Internal ID: BDB033804
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB033804/BDB033804.sdf
Basic Properties
Compound ID
E3L033804
Internal ID
BDB033804
Molecular formula
C19H27BrN6O4S
Molecular weight
515.434000
Exact mass
514.099786
XLogP
1.9201
TPSA
122.4700
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
VBTFDZNKWVGQPG-UHFFFAOYSA-N
SMILES
Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(Br)c(OC4CCCCC4O)n3)CC2)cn1
Aliases
BDBM676466 (preferred) US20240166635, Example 144a (source_name) BDBM676466 (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:BDBM676466 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM676466 Open - 10.7270/Q2GM8CMT
PubChem CID171581960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(Br)c(OC4CCCCC4O)n3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033804/BDB033804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033804/BDB033804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033804/BDB033804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033804/BDB033804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033804/BDB033804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM676466 IC50 550 nM Moderate DOI: 10.7270/Q2GM8CMT 1