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BDBM619548

E3L031006
Internal ID: BDB031006
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB031006/BDB031006.sdf
Basic Properties
Compound ID
E3L031006
Internal ID
BDB031006
Molecular formula
C20H17F3N7OP
Molecular weight
459.372000
Exact mass
459.118429
XLogP
4.5385
TPSA
123.1400
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
NYNZXMOJODJLBB-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)n[nH]1
Aliases
BDBM619548 (preferred) 7-dimethylphosphoryl-3-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (source_name) BDBM619548 (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:BDBM619548 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619548 Open - 10.7270/Q2TB1C2B
PubChem CID169428972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031006/BDB031006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031006/BDB031006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031006/BDB031006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031006/BDB031006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031006/BDB031006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619548 IC50 <50 nM High DOI: 10.7270/Q2TB1C2B 1