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BDBM619551

E3L031009
Internal ID: BDB031009
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB031009/BDB031009.sdf
Basic Properties
Compound ID
E3L031009
Internal ID
BDB031009
Molecular formula
C24H26F3N6O3P
Molecular weight
534.479000
Exact mass
534.175610
XLogP
4.8425
TPSA
132.7900
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
37 / 4
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
VWAYIWFETHKFKI-CABCVRRESA-N
SMILES
COC(=O)N[C@H]1CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)C1
Aliases
BDBM619551 (preferred) methyl N-[(1S,3R)-3-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (source_name) BDBM619551 (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:BDBM619551 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619551 Open - 10.7270/Q2TB1C2B
PubChem CID169428975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N[C@H]1CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031009/BDB031009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031009/BDB031009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031009/BDB031009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031009/BDB031009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031009/BDB031009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619551 IC50 <50 nM High DOI: 10.7270/Q2TB1C2B 1