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BDBM730300

E3L036393
Internal ID: BDB036393
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB036393/BDB036393.sdf
Basic Properties
Compound ID
E3L036393
Internal ID
BDB036393
Molecular formula
C26H32F3N6O2P
Molecular weight
548.550000
Exact mass
548.227646
XLogP
4.6817
TPSA
103.0100
HBA / HBD
6 / 3
Rotatable bonds
1
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
DVJZDPGHZSPMOA-INIZCTEOSA-N
SMILES
CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CCCCN(CCCCNC2=O)C1
Aliases
BDBM730300 (preferred) (1S)-28-dimethylphosphoryl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one (source_name) BDBM730300 (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:BDBM730300 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730300 Open - 10.7270/Q2GQ73BK
PubChem CID176511208 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]1CCCCN(CCCCNC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036393/BDB036393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036393/BDB036393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036393/BDB036393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036393/BDB036393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036393/BDB036393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM730300 IC50 1.4 nM Very high DOI: 10.7270/Q2GQ73BK 1