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PF-3758309

E3L004396
Internal ID: BDB004396
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB004396/BDB004396.sdf
Basic Properties
Compound ID
E3L004396
Internal ID
BDB004396
Molecular formula
C25H30N8OS
Molecular weight
490.637000
Exact mass
490.226329
XLogP
4.5296
TPSA
102.0700
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
AYCPARAPKDAOEN-LJQANCHMSA-N
SMILES
Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
Aliases
BDBM101536 (preferred) PF-3758309 (source_name) BDBM101536 (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:BDBM101536 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM101536 Open - 10.1021/acs.jmedchem.9b01985 PMID: 32150405
PubChem CID25227462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004396/BDB004396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004396/BDB004396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004396/BDB004396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004396/BDB004396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004396/BDB004396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM101536 IC50 7 nM Very high DOI: 10.1021/acs.jmedchem.9b01985
PMID: 32150405 		1