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BDBM50561527

E3L060593
Internal ID: BDB060593
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB060593/BDB060593.sdf
Basic Properties
Compound ID
E3L060593
Internal ID
BDB060593
Molecular formula
C17H18N4O3S
Molecular weight
358.423000
Exact mass
358.109961
XLogP
3.4650
TPSA
111.1500
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 555.00000000 nM
1 activity record(s) imported
InChIKey
JRNXAQINDCOHGS-SCVCMEIPSA-N
SMILES
Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
Aliases
BDBM50561527 (preferred) Methanone, (4-amino-2-((1R,2R,4S)-bicyclo(2.2.1)hept-2-ylamino)-5-thiazolyl)(2-nitrophenyl)-, rel- (source_name) BDBM50561527 (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:BDBM50561527 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50561527 Open - 10.1021/acsmedchemlett.0c00006 PMID: 33062159
PubChem CID137333456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c1ccccc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060593/BDB060593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060593/BDB060593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060593/BDB060593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060593/BDB060593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060593/BDB060593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50561527 IC50 555 nM Moderate DOI: 10.1021/acsmedchemlett.0c00006
PMID: 33062159 		1