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BDBM730259

E3L036390
Internal ID: BDB036390
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB036390/BDB036390.sdf
Basic Properties
Compound ID
E3L036390
Internal ID
BDB036390
Molecular formula
C27H34F3N6O2P
Molecular weight
562.577000
Exact mass
562.243296
XLogP
5.0239
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
AXPPFAXICUWCCP-UHFFFAOYSA-N
SMILES
CN1CCCCN2CCCCC(C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
Aliases
BDBM730259 (preferred) 28-Dimethylphosphoryl-17-methyl-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) BDBM730259 (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:BDBM730259 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730259 Open - 10.7270/Q2GQ73BK
PubChem CID176511186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCCN2CCCCC(C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036390/BDB036390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036390/BDB036390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036390/BDB036390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036390/BDB036390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036390/BDB036390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM730259 IC50 1.1 nM Very high DOI: 10.7270/Q2GQ73BK 1