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BDBM730298

E3L036391
Internal ID: BDB036391
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB036391/BDB036391.sdf
Basic Properties
Compound ID
E3L036391
Internal ID
BDB036391
Molecular formula
C26H33F3N5O2P
Molecular weight
535.551000
Exact mass
535.232397
XLogP
5.7208
TPSA
83.1400
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
UPCSHHMIPDWIOP-KRWDZBQOSA-N
SMILES
CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CCCN(CCCCCCO2)C1
Aliases
BDBM730298 (preferred) (21S)-29-dimethylphosphoryl-26-(trifluoromethyl)-10-oxa-4,17,22,24,27-pentazapentacyclo[21.3.1.15,9.117,21.02,6]nonacosa-1(27),2,5,7,9(29),23,25-heptaene (source_name) BDBM730298 (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:BDBM730298 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730298 Open - 10.7270/Q2GQ73BK
PubChem CID176511206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CCCN(CCCCCCO2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036391/BDB036391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036391/BDB036391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036391/BDB036391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036391/BDB036391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036391/BDB036391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM730298 IC50 1.6 nM Very high DOI: 10.7270/Q2GQ73BK 1