< Back to small molecule database

BDBM50466210

E3L057311
Internal ID: BDB057311
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB057311/BDB057311.sdf
Basic Properties
Compound ID
E3L057311
Internal ID
BDB057311
Molecular formula
C24H33ClN6O2S
Molecular weight
505.088000
Exact mass
504.207423
XLogP
4.5499
TPSA
104.1200
HBA / HBD
9 / 3
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1720.00000000 nM
1 activity record(s) imported
InChIKey
XSDZPPRQLIZLDG-IYARVYRRSA-N
SMILES
COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
Aliases
BDBM50466210 (preferred) BDBM50466210 (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:BDBM50466210 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466210 Open - 10.1016/j.ejmech.2018.09.025 PMID: 30253346
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057311/BDB057311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057311/BDB057311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057311/BDB057311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057311/BDB057311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057311/BDB057311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50466210 IC50 1720 nM Low DOI: 10.1016/j.ejmech.2018.09.025
PMID: 30253346 		1