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SU 9516

E3L058120
Internal ID: BDB058120
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB058120/BDB058120.sdf
Basic Properties
Compound ID
E3L058120
Internal ID
BDB058120
Molecular formula
C13H11N3O2
Molecular weight
241.250000
Exact mass
241.085127
XLogP
1.9110
TPSA
67.0100
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 905.00000000 nM
1 activity record(s) imported
InChIKey
QNUKRWAIZMBVCU-WCIBSUBMSA-N
SMILES
COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
Aliases
BDBM50503353 (preferred) SU 9516 (source_name) BDBM50503353 (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:BDBM50503353 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503353 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID5289419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058120/BDB058120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058120/BDB058120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058120/BDB058120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058120/BDB058120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058120/BDB058120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50503353 IC50 905 nM Moderate DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1