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BDBM619550

E3L031008
Internal ID: BDB031008
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB031008/BDB031008.sdf
Basic Properties
Compound ID
E3L031008
Internal ID
BDB031008
Molecular formula
C21H20F3N6O2P
Molecular weight
476.399000
Exact mass
476.133745
XLogP
3.4539
TPSA
123.5600
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
IFICRASHUOIIRM-LBPRGKRZSA-N
SMILES
CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCC(=O)NC4)ncc3C(F)(F)F)c[nH]c12
Aliases
BDBM619550 (preferred) 7-dimethylphosphoryl-3-[2-[[(3S)-6-oxopiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (source_name) BDBM619550 (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:BDBM619550 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619550 Open - 10.7270/Q2TB1C2B
PubChem CID169428974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCC(=O)NC4)ncc3C(F)(F)F)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031008/BDB031008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031008/BDB031008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031008/BDB031008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031008/BDB031008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031008/BDB031008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619550 IC50 <50 nM High DOI: 10.7270/Q2TB1C2B 1